(2R,15S)-14-acetyl-2,15-dimethyl-6-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-one

• ChemBase ID: 192819
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)OC(=O)CC4)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(=O)C)C)O1)C
• InChI: InChI=1S/C20H28O3/c1-12(21)14-5-6-15-13-4-7-17-20(3,11-9-18(22)23-17)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13?,14?,15?,16?,19-,20-/m1/s1
• InChIKey: NQUQIAYCNLKMTR-NRRVBSJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-14-acetyl-2,15-dimethyl-6-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-one
• IUPAC Traditional name: (2R,15S)-14-acetyl-2,15-dimethyl-6-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-one

Database IDs

• PubChem SID: 164248729
• PubChem CID: 16397918

CALCULATED PROPERTIES

• Acid pKa: 19.403038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3315248
• LogD (pH = 7.4): 3.3315248
• Log P: 3.3315248
• Molar Refractivity: 89.6729 cm^3
• Polarizability: 35.24523 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds