(2R,7R,9S,16S)-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl acetate

• ChemBase ID: 183157
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: [C@]123O[C@H]1CC1C([C@]2(CCC(C3)OC(=O)C)C)CC[C@]2(C1CCC2=O)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@]3(C1)O[C@H]3CC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C21H30O4/c1-12(22)24-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)23)14(16)10-18-21(20,11-13)25-18/h13-16,18H,4-11H2,1-3H3/t13?,14?,15?,16?,18-,19-,20+,21-/m0/s1
• InChIKey: RUQCGCWODJEVJZ-QJFSHVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R,9S,16S)-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-5-yl acetate
• IUPAC Traditional name: (2R,7R,9S,16S)-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-5-yl acetate

Database IDs

• PubChem SID: 164239067
• PubChem CID: 16395629

CALCULATED PROPERTIES

• Acid pKa: 19.960487
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.063116
• LogD (pH = 7.4): 3.063116
• Log P: 3.063116
• Molar Refractivity: 92.2963 cm^3
• Polarizability: 37.30706 Å^3
• Polar Surface Area: 55.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds