Compound: (3R,5S,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
SMILES: O1[C@@H]2c3c4c5c6c(cccc6ccc5cc3[C@H]([C@@H]([C@H]12)O)O)cc4
InChIKey: DQEPMTIXHXSFOR-WCIQWLHISA-N
Synonyms: (3R,5S,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol, (3R,5S,6S,7R)-4-oxahexacyclo(11.6.2.02,8.03,5.010,20.017,21)henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol, RefChem:401129, 999-869-5, (+)-anti-bpde, 58917-67-2, Benzo[a]pyrene Diol Epoxide, 63323-31-9, RZT81YA9NW, Benzo(a)pyrene-7,8-diol-9,10-epoxide, 7R-anti, L0951YSJ5E, Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide, anti-(+)-, trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, Benzo(a)pyrene diol epoxide, Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7R,8S,8aS,9aR)-rel-, (+)-7alpha,8beta-Dihydroxy-9alpha,10alpha-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, anti-BP-diolepoxide, CCRIS 977, (+)-BPDE, BP diol epoxide anti, (+-)-anti-BPDE, UNII-RZT81YA9NW, CCRIS 795, CCRIS 8053, anti-Benzo(a)pyrene-diolepoxide, Benzo(a)pyrene diol epoxide anti, trans-7,8-Dihydroxy-anti-9-10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+)-7ALPHA,8BETA-DIHYDROXY-9ALPHA,10ALPHA-EPOXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE, (7R,8S,8aS,9aR)-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol, (+)-Benzo(a)pyrene-7,8-diol-9,10-epoxide- (anti), (+/-)-Anti-benzo(a)pyrenediol epoxide, (+)-BP-7-beta,8-alpha-diol-9-alpha,10-alpha-epoxide 2, anti-Benzo(a)pyrene-7,8-diol-9,10-oxide, (+)-7R,8S-Dihydroxy-9S,10R-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+)-anti-7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+)-trans-7-beta,8-alpha-Dihydroxy-9-alpha,10-alpha-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, Benzo(a)pyrene, 7,8,9,10-tetrahydro-7-alpha,8-beta-dihydroxy-9-beta,10-beta-epoxy-, (+)-E-, Benzo(a)pyrene, 7,8,9,10-tetrahydro-7-beta,8-alpha-dihydroxy-9-alpha,10-alpha-epoxy-, (+)-E-, UNII-L0951YSJ5E, (+/-)-ANTI-BPDE, ANTI-BPDE, (+)-, SCHEMBL6741093, (+/-)-Benzo(a)pyrene-7,8-diol-9,10-epoxide, anti-, DTXSID0040967, DTXSID9036779, SCHEMBL30220636, ANTI-BPDE, (+/-)-, (+)-BPDE 2, ICA91767, r-7,t-8-Dihydroxy-c-9,10-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene, trans-7,8-Dihydroxy-9,10-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+-)-(E)-7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+/-)-anti-7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+/-)-trans-7,8-Dihydrobenzo(a)pyrene-7,8-diol-9,10-epoxide (anti), anti-(+-)-trans-7,8,9,10-Tetrahydrobenzo(a)pyrene-7,8-diol-9,10-epoxide, anti-r-7,t-8-Dihydroxy-t-9,10-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene, Benzo(a)pyrene, 7,8,9,10-tetrahydro-7,8-dihydroxy-9,10-epoxy-, (E)-, Benzo(a)pyrene, 7,8,9,10-tetrahydro-7,8-dihydroxy-9,10-epoxy-, anti-, Benzo[a]pyrene Diol Epoxide (>90%), r-7,t-8-dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydro- benzo(a)pyrene,(+ -), (+)-7beta,8alpha-Dihydroxy-9alpha,10alpha-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+-)-trans-7,8-Dihydroxy-trans-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, (+-)anti-7beta,8alpha-Dihydroxy-9alpha,10alpha-epoxy-7,8,9,10-tetrahyrobenzo(a)pyrene, 7beta,8alpha-Dihydroxy-9alpha,10alpha-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene, Benzo(a)pyrene, 7,8,9,10-tetrahydro-9-beta,10-beta-epoxy-7-alpha,8-beta-dihydroxy-, (+-)-, (+)-(7R,8S,9S,10R)-BPDE, (+)-ANTI-BENZO(A)PYRENE-7,8-DIHYDRODIOL-9,10-EPOXIDE, (+)-ANTI-TRANS-BENZO(A)PYRENE-7,8-DIOL 9,10-EPOXIDE, (+/-)-ANTI-BENZO(A)PYRENE-7,8-DIOL-9,10-EPOXIDE, 7r,8t-Dihydroxy-9,10t-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene, TRANS-ANTI-(+-)-BENZO(A)PYRENE-7,8-DIOL-9,10-OXIDE, ANTI-BENZO(A)PYRENE-7,8-DIOL-9,10-EPOXIDE, (+)-TRANS-, ANTI-BENZO(A)PYRENE-7,8-DIOL-9,10-EPOXIDE, (+/-)-TRANS-, BENZO(A)PYRENE-7,8-DIHYDRODIOL 9,10-EPOXIDE, ANTI-(+/-)-, 7(r),8(s)-dihydroxy-9(s),10(r)-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene, ANTI-(+/-)-TRANS-7,8,9,10-TETRAHYDROBENZO[A]PYRENE-7,8-DIOL-9,10-EPOXIDE, rel-(7R,8S,8aS,9aR)-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, BENZO(10,11)CHRYSENO(3,4-B)OXIRENE-7,8-DIOL, 7,8,8A,9A-TETRAHYDRO-, (7.ALPHA.,8.BETA.,8A.ALPHA.,9A.ALPHA.)-, BENZO(10,11)CHRYSENO(3,4-B)OXIRENE-7,8-DIOL, 7,8,8A,9A-TETRAHYDRO-, (7R,8S,8AS,9AR)-, BENZO(10,11)CHRYSENO(3,4-B)OXIRENE-7,8-DIOL, 7,8,8A,9A-TETRAHYDRO-, (7R-(7.ALPHA.,8.BETA.,8A.ALPHA.,9A.ALPHA.))-
Theoretical properties:
molecular_formula: C20H14O3
molecular_weight: 302.3 g/mol
exact_mass: 302.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 53 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: