15-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 186347
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c3)c(co1)C
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCCC2)C
• InChI: InChI=1S/C16H14O3/c1-9-8-18-14-7-15-13(6-12(9)14)10-4-2-3-5-11(10)16(17)19-15/h6-8H,2-5H2,1H3
• InChIKey: YMKSWHFBWGQTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 15-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164242257
• PubChem CID: 798872

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5762608
• LogD (pH = 7.4): 3.576261
• Log P: 3.576261
• Molar Refractivity: 71.4698 cm^3
• Polarizability: 28.475851 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