10,14-dioxapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),11,15(20)-pentaen-9-one

• ChemBase ID: 186834
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c2c(o1)CCCC2)c3
• Canonical SMILES: O=c1oc2cc3oc4c(c3cc2c2c1CCC2)CCCC4
• InChI: InChI=1S/C18H16O3/c19-18-12-6-3-5-10(12)13-8-14-11-4-1-2-7-15(11)20-16(14)9-17(13)21-18/h8-9H,1-7H2
• InChIKey: OHUPARMNRZPYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,14-dioxapentacyclo[11.7.0.0^3,^1^1.0^4,^8.0^1^5,^2^0]icosa-1(13),2,4(8),11,15(20)-pentaen-9-one
• IUPAC Traditional name: 10,14-dioxapentacyclo[11.7.0.0^3,^1^1.0^4,^8.0^1^5,^2^0]icosa-1(13),2,4(8),11,15(20)-pentaen-9-one

Database IDs

• PubChem SID: 164242744
• PubChem CID: 853124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8346188
• LogD (pH = 7.4): 3.8346188
• Log P: 3.8346188
• Molar Refractivity: 79.3413 cm^3
• Polarizability: 31.350367 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