4,5,9,9-tetramethyl-3,8,14-trioxapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1,4,6,12,16(20)-pentaen-15-one

• ChemBase ID: 206644
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c12c3c(c4c(c1oc(=O)c1c2CCC1)CCC(O4)(C)C)c(c(o3)C)C
• Canonical SMILES: Cc1c(C)oc2c1c1OC(C)(C)CCc1c1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C21H22O4/c1-10-11(2)23-19-15(10)18-14(8-9-21(3,4)25-18)17-16(19)12-6-5-7-13(12)20(22)24-17/h5-9H2,1-4H3
• InChIKey: XLJOPKOTVNARCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,9,9-tetramethyl-3,8,14-trioxapentacyclo[11.7.0.0^2,^6.0^7,^1^2.0^1^6,^2^0]icosa-1,4,6,12,16(20)-pentaen-15-one
• IUPAC Traditional name: 4,5,9,9-tetramethyl-3,8,14-trioxapentacyclo[11.7.0.0^2,^6.0^7,^1^2.0^1^6,^2^0]icosa-1,4,6,12,16(20)-pentaen-15-one

Database IDs

• PubChem SID: 164262554
• PubChem CID: 1776216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.355191
• LogD (pH = 7.4): 4.355191
• Log P: 4.355191
• Molar Refractivity: 95.4493 cm^3
• Polarizability: 37.476376 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds