10,14-dioxapentacyclo[11.9.0.03,11.04,9.016,22]docosa-1,3(11),4(9),12,16(22)-pentaen-15-one

• ChemBase ID: 195887
• Molecular Formular: C20H20O3
• Molecular Mass: 308.371
• Monoisotopic Mass: 308.1412445
• SMILES: c12c3c(oc(=O)c1CCCCC2)cc1c(c2c(o1)CCCC2)c3
• Canonical SMILES: O=c1oc2cc3oc4c(c3cc2c2c1CCCCC2)CCCC4
• InChI: InChI=1S/C20H20O3/c21-20-14-8-3-1-2-6-12(14)15-10-16-13-7-4-5-9-17(13)22-18(16)11-19(15)23-20/h10-11H,1-9H2
• InChIKey: LOONFUHHXSEMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,14-dioxapentacyclo[11.9.0.0^3,^1^1.0^4,^9.0^1^6,^2^2]docosa-1,3(11),4(9),12,16(22)-pentaen-15-one
• IUPAC Traditional name: 10,14-dioxapentacyclo[11.9.0.0^3,^1^1.0^4,^9.0^1^6,^2^2]docosa-1,3(11),4(9),12,16(22)-pentaen-15-one

Database IDs

• PubChem SID: 164251797
• PubChem CID: 907240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.723756
• LogD (pH = 7.4): 4.723756
• Log P: 4.723756
• Molar Refractivity: 88.5433 cm^3
• Polarizability: 35.03853 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds