3-hydroxy-9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 208953
• Molecular Formular: C19H22O5
• Molecular Mass: 330.37498
• Monoisotopic Mass: 330.1467238
• SMILES: c12c(c3c(c(=O)o2)CCCC3)c(cc2c1C(CC(O2)(C)C)O)OC
• Canonical SMILES: COc1cc2OC(C)(C)CC(c2c2c1c1CCCCc1c(=O)o2)O
• InChI: InChI=1S/C19H22O5/c1-19(2)9-12(20)16-14(24-19)8-13(22-3)15-10-6-4-5-7-11(10)18(21)23-17(15)16/h8,12,20H,4-7,9H2,1-3H3
• InChIKey: HYMYABCMHMJYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 3-hydroxy-9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164264863
• PubChem CID: 4834950

CALCULATED PROPERTIES

• Acid pKa: 13.830187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4663775
• LogD (pH = 7.4): 2.4663773
• Log P: 2.4663775
• Molar Refractivity: 88.9534 cm^3
• Polarizability: 34.640728 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds