6-benzyl-7-methyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase ID: 187308
• Molecular Formular: C23H20O3
• Molecular Mass: 344.4031
• Monoisotopic Mass: 344.1412445
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc3oc4c(c3cc2c(c1Cc1ccccc1)C)CCCC4
• InChI: InChI=1S/C23H20O3/c1-14-17-12-19-16-9-5-6-10-20(16)25-22(19)13-21(17)26-23(24)18(14)11-15-7-3-2-4-8-15/h2-4,7-8,12-13H,5-6,9-11H2,1H3
• InChIKey: LHRIPWXZPGTKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-7-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC Traditional name: 6-benzyl-7-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164243218
• PubChem CID: 707762

CALCULATED PROPERTIES

• Polarizability: 39.85936 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4321485
• LogD (pH = 7.4): 5.4321485
• Log P: 5.4321485
• Molar Refractivity: 101.2385 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds