(2S,10R,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

• ChemBase ID: 183382
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2C1CC[C@]1(C2CCC1=O)C)CO
• Canonical SMILES: OC[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15?,16?,18-,19+/m0/s1
• InChIKey: XGUHPTGEXRHMQQ-NHMXRCTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,10R,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• IUPAC Traditional name: (2S,10R,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione

Database IDs

• PubChem SID: 164239292
• PubChem CID: 16395696

CALCULATED PROPERTIES

• Acid pKa: 18.709452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6481798
• LogD (pH = 7.4): 2.6481798
• Log P: 2.6481798
• Molar Refractivity: 85.3822 cm^3
• Polarizability: 33.33251 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds