5,9,9-trimethyl-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: 207104
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12c(c3c(c4c2occ4C)OC(CC3)(C)C)oc(=O)c2c1CCC2
• Canonical SMILES: O=c1oc2c3CCC(Oc3c3c(c2c2c1CCC2)occ3C)(C)C
• InChI: InChI=1S/C20H20O4/c1-10-9-22-18-14(10)17-13(7-8-20(2,3)24-17)16-15(18)11-5-4-6-12(11)19(21)23-16/h9H,4-8H2,1-3H3
• InChIKey: ISUDVZFEGRJOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,9,9-trimethyl-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: 5,9,9-trimethyl-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: 164263014
• PubChem CID: 1778047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1556296
• LogD (pH = 7.4): 4.1556296
• Log P: 4.1556296
• Molar Refractivity: 90.2996 cm^3
• Polarizability: 35.712887 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