(1R,2S,4R,6S,7S,10S,11R)-6-(2-hydroxyacetyl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

• ChemBase ID: 210183
• Molecular Formular: C21H28O4
• Molecular Mass: 344.44462
• Monoisotopic Mass: 344.19875938
• SMILES: [C@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)C[C@H]2O1)C)C(=O)CO
• Canonical SMILES: OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C
• InChI: InChI=1S/C21H28O4/c1-19-7-5-13(23)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-18-21(20,25-18)17(24)11-22/h9,14-16,18,22H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19+,20+,21-/m1/s1
• InChIKey: BEEVBSPCISWKJT-LGTDJQLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6S,7S,10S,11R)-6-(2-hydroxyacetyl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one
• IUPAC Traditional name: (1R,2S,4R,6S,7S,10S,11R)-6-(2-hydroxyacetyl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one

Database IDs

• PubChem SID: 164266093
• PubChem CID: 11876438

CALCULATED PROPERTIES

• Acid pKa: 13.775246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6707313
• LogD (pH = 7.4): 2.670731
• Log P: 2.6707313
• Molar Refractivity: 93.6589 cm^3
• Polarizability: 36.99124 Å^3
• Polar Surface Area: 66.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds