[(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-yl]methanol

• ChemBase ID: 305849
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)(O[C@@](CC1)(C=C)C)C)C)(C)CO
• Canonical SMILES: C=C[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO
• InChI: InChI=1S/C20H34O2/c1-6-18(3)12-8-16-19(4)11-7-10-17(2,14-21)15(19)9-13-20(16,5)22-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,17-,18+,19-,20+/m0/s1
• InChIKey: MONXCRDSDZQGGT-HMGBVJPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-yl]methanol
• IUPAC Traditional name: [(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-octahydro-1H-naphtho[2,1-b]pyran-7-yl]methanol
• Synonyms: 18-Hydroxy-13-epimanoyl oxide; 13-Epijhanol

Database IDs

• CAS Number: 133005-15-9

CALCULATED PROPERTIES

• Acid pKa: 18.59235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2177906
• LogD (pH = 7.4): 4.2177906
• Log P: 4.2177906
• Molar Refractivity: 91.2475 cm^3
• Polarizability: 36.4594 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0