(1'S,2S,10'R,11'S,15'S)-15'-methylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-one

• ChemBase ID: 209623
• Molecular Formular: C19H26O2
• Molecular Mass: 286.40854
• Monoisotopic Mass: 286.19328007
• SMILES: [C@]12([C@@]3(OC3)CC[C@H]1[C@H]1[C@@H](C3C(=CC(=O)CC3)CC1)CC2)C
• Canonical SMILES: O=C1CCC2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CO1)C
• InChI: InChI=1S/C19H26O2/c1-18-8-6-15-14-5-3-13(20)10-12(14)2-4-16(15)17(18)7-9-19(18)11-21-19/h10,14-17H,2-9,11H2,1H3/t14?,15-,16-,17+,18+,19-/m1/s1
• InChIKey: DNQOQHDYFBYTLC-XBUDERJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,10'R,11'S,15'S)-15'-methylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one
• IUPAC Traditional name: (1'S,2S,10'R,11'S,15'S)-15'-methylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one

Database IDs

• PubChem SID: 164265533
• PubChem CID: 16402871

CALCULATED PROPERTIES

• Acid pKa: 19.278734
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4607465
• LogD (pH = 7.4): 3.4607465
• Log P: 3.4607465
• Molar Refractivity: 82.6265 cm^3
• Polarizability: 32.602383 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds