5,9,9-trimethyl-3,8,14-trioxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1,4,6,12,16(21)-pentaen-15-one

• ChemBase ID: 218390
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c12c(c3c(c4c2occ4C)OC(CC3)(C)C)oc(=O)c2c1CCCC2
• Canonical SMILES: O=c1oc2c3CCC(Oc3c3c(c2c2c1CCCC2)occ3C)(C)C
• InChI: InChI=1S/C21H22O4/c1-11-10-23-19-15(11)18-14(8-9-21(2,3)25-18)17-16(19)12-6-4-5-7-13(12)20(22)24-17/h10H,4-9H2,1-3H3
• InChIKey: MGBDRGXUUAEZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,9,9-trimethyl-3,8,14-trioxapentacyclo[11.8.0.0^2,^6.0^7,^1^2.0^1^6,^2^1]henicosa-1,4,6,12,16(21)-pentaen-15-one
• IUPAC Traditional name: 5,9,9-trimethyl-3,8,14-trioxapentacyclo[11.8.0.0^2,^6.0^7,^1^2.0^1^6,^2^1]henicosa-1,4,6,12,16(21)-pentaen-15-one

Database IDs

• PubChem SID: 164274300
• PubChem CID: 16408358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6001987
• LogD (pH = 7.4): 4.6001987
• Log P: 4.6001987
• Molar Refractivity: 94.9006 cm^3
• Polarizability: 37.555214 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