Molecule ID: 56927847

IUPAC Name: [(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate

Description: The molecule is a diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a copal-8-ol diphosphate(3-).

SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O

SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][O]

InChI: InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/b15-10+/t16-,17+,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 2.9