(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carbaldehyde

• ChemBase ID: 200512
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2C1CC[C@]1(C2CCC1=O)C)C=O
• Canonical SMILES: O=C[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C19H24O3/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/h10-11,14-16H,2-9H2,1H3/t14-,15?,16?,18-,19+/m0/s1
• InChIKey: XRCFMDPVHKVRDJ-NHMXRCTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256422
• PubChem CID: 16399653

CALCULATED PROPERTIES

• Acid pKa: 18.274307
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9620273
• LogD (pH = 7.4): 2.9620273
• Log P: 2.9620273
• Molar Refractivity: 84.3993 cm^3
• Polarizability: 32.787003 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds