(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol

• ChemBase ID: 126387
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: O[C@H]1C2=CC[C@@H](C(=C)C)C[C@@]2([C@H](C)[C@H](O)C1)C
• Canonical SMILES: CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](C[C@H]2O)O
• InChI: InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1
• InChIKey: BXXSHQYDJWZXPB-OKNSCYNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol
• IUPAC Traditional name: capsidiol
• Synonyms: Capsidiol

Database IDs

• CAS Number: 37208-05-2
• PubChem SID: 162220721
• PubChem CID: 161937; 11817
• Chemspider ID: 142224
• Wikipedia Title: Capsidiol

CALCULATED PROPERTIES

• Acid pKa: 14.349249
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9069395
• LogD (pH = 7.4): 1.9069395
• Log P: 1.9069395
• Molar Refractivity: 70.5168 cm^3
• Polarizability: 27.659086 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true