(1R,10R)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one

• ChemBase ID: 192135
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: C12=C(OC3([C@H]4OC([C@H]1C3)CO4)O)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1[C@@H]1CC(O2)(O)[C@H]2OC1CO2
• InChI: InChI=1S/C14H18O5/c1-13(2)4-8(15)11-7-3-14(16,19-9(11)5-13)12-17-6-10(7)18-12/h7,10,12,16H,3-6H2,1-2H3/t7-,10?,12+,14?/m0/s1
• InChIKey: LHWPRPYLBVTRHV-ODPWIOOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10R)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.1^1^0,^1^3.0^2,^7]pentadec-2(7)-en-3-one
• IUPAC Traditional name: (1R,10R)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.1^1^0,^1^3.0^2,^7]pentadec-2(7)-en-3-one

Database IDs

• PubChem SID: 164248045
• PubChem CID: 5284777

CALCULATED PROPERTIES

• Acid pKa: 10.270189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9341579
• LogD (pH = 7.4): 0.9335807
• Log P: 0.9341653
• Molar Refractivity: 66.3011 cm^3
• Polarizability: 26.214537 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds