(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

• ChemBase ID: 127965
• Molecular Formular: C20H26O3
• Molecular Mass: 314.41864
• Monoisotopic Mass: 314.18819469
• SMILES: OC[C@@]1(O)C[C@]23[C@H]([C@@]4(C=Cc5occc5[C@H]4CC2)C)CC[C@H]1C3
• Canonical SMILES: OC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2C=C1)C
• InChI: InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
• InChIKey: JEKMKNDURXDJAD-HWUKTEKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^1,^1^3.0^4,^1^2.0^5,^9]nonadeca-5(9),6,10-trien-17-ol
• IUPAC Traditional name: kahweol
• Synonyms: Kahweol

Database IDs

• CAS Number: 6894-43-5
• PubChem SID: 162222281
• PubChem CID: 114778
• Chemspider ID: 102755
• Wikipedia Title: Kahweol

CALCULATED PROPERTIES

• Acid pKa: 13.685414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5537136
• LogD (pH = 7.4): 2.5537133
• Log P: 2.5537136
• Molar Refractivity: 89.5127 cm^3
• Polarizability: 34.73543 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true