[(1S,2R,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-2-yl]methanol

• ChemBase ID: 203726
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: [C@@]12(C(C(CO)(CCC2)C)CC[C@H]([C@@H]1CCc1cocc1)CO)C
• Canonical SMILES: OC[C@@H]1CCC2[C@]([C@H]1CCc1cocc1)(C)CCCC2(C)CO
• InChI: InChI=1S/C20H32O3/c1-19(14-22)9-3-10-20(2)17(6-4-15-8-11-23-13-15)16(12-21)5-7-18(19)20/h8,11,13,16-18,21-22H,3-7,9-10,12,14H2,1-2H3/t16-,17-,18?,19?,20+/m0/s1
• InChIKey: XAXWAJGTWLGWSN-UILHHMQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-2-yl]methanol
• IUPAC Traditional name: [(1S,2R,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-5,8a-dimethyl-octahydronaphthalen-2-yl]methanol

Database IDs

• PubChem SID: 164259636
• PubChem CID: 16400893

CALCULATED PROPERTIES

• Acid pKa: 17.995647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6517038
• LogD (pH = 7.4): 3.6517038
• Log P: 3.6517038
• Molar Refractivity: 92.1358 cm^3
• Polarizability: 36.358414 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds