(2R,4aS,9S,9aR)-9-hydroxy-3,5,5,9-tetramethyl-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl 3-hydroxy-4-methoxybenzoate

• ChemBase ID: 217166
• Molecular Formular: C23H32O5
• Molecular Mass: 388.49718
• Monoisotopic Mass: 388.22497412
• SMILES: C1=C([C@@H](C[C@@H]2[C@H]1C(CCC[C@@]2(O)C)(C)C)OC(=O)c1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)O[C@@H]1C[C@@H]2[C@H](C=C1C)C(C)(C)CCC[C@]2(C)O
• InChI: InChI=1S/C23H32O5/c1-14-11-16-17(23(4,26)10-6-9-22(16,2)3)13-20(14)28-21(25)15-7-8-19(27-5)18(24)12-15/h7-8,11-12,16-17,20,24,26H,6,9-10,13H2,1-5H3/t16-,17+,20+,23-/m0/s1
• InChIKey: NHNLUSZGALQDIN-XHDSLABCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4aS,9S,9aR)-9-hydroxy-3,5,5,9-tetramethyl-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl 3-hydroxy-4-methoxybenzoate
• IUPAC Traditional name: (2R,4aS,9S,9aR)-9-hydroxy-3,5,5,9-tetramethyl-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulen-2-yl 3-hydroxy-4-methoxybenzoate

Database IDs

• PubChem SID: 164273076
• PubChem CID: 11920967

CALCULATED PROPERTIES

• Acid pKa: 9.597045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3549657
• LogD (pH = 7.4): 4.3522706
• Log P: 4.355
• Molar Refractivity: 109.1386 cm^3
• Polarizability: 42.575645 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds