Molecule ID: 91666320

IUPAC Name: [(3S,4R,4aS,5R,7S,8R,8aS)-8-[(3aR,5R,6aR)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

Description: The molecule is a diterpenoid isolated from Caryopteris divaricata. It has a role as a plant metabolite. It is a furofuran, a diterpenoid, an acetate ester, a spiro-epoxide and a cyclic acetal.

SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@@](C)([C@H]3C[C@@H]4C=CO[C@@H]4O3)[C@@H]1CC[C@H](OC(C)=O)[C@]21CO1

SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][=N][C@H1][C][C@@H1][C][=C][O][C@@H1][Ring1][Branch1][O][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring2][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][N][C][O][Ring1][Ring1]

InChI: InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 2.6