16-methyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 195335
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c12c3c(oc(=O)c1CCCCC2)cc1c(c3)c(co1)C
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCCCC2)C
• InChI: InChI=1S/C17H16O3/c1-10-9-19-15-8-16-14(7-13(10)15)11-5-3-2-4-6-12(11)17(18)20-16/h7-9H,2-6H2,1H3
• InChIKey: NPVBIPUIDAVKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 16-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164251245
• PubChem CID: 907141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0208297
• LogD (pH = 7.4): 4.0208297
• Log P: 4.0208297
• Molar Refractivity: 76.0708 cm^3
• Polarizability: 30.320017 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