methyl (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-14-carboxylate

• ChemBase ID: 185657
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CCC1C(=O)OC)C
• Canonical SMILES: COC(=O)C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14?,15?,16?,17?,18?,20-,21-/m0/s1
• InChIKey: WGYHVQYXJNPQAA-WMKIXQSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-14-carboxylate
• IUPAC Traditional name: methyl (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-14-carboxylate

Database IDs

• PubChem SID: 164241567
• PubChem CID: 16396360

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3976269
• LogD (pH = 7.4): 3.3976269
• Log P: 3.3976269
• Molar Refractivity: 94.9747 cm^3
• Polarizability: 37.633064 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds