12,14,15-trimethyl-9,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

• ChemBase ID: 187319
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c3oc(c(c3c(cc2oc(=O)c2c1CCCC2)C)C)C
• Canonical SMILES: Cc1cc2oc(=O)c3c(c2c2c1c(C)c(o2)C)CCCC3
• InChI: InChI=1S/C18H18O3/c1-9-8-14-16(17-15(9)10(2)11(3)20-17)12-6-4-5-7-13(12)18(19)21-14/h8H,4-7H2,1-3H3
• InChIKey: BJWRPGYVAYIRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,14,15-trimethyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one
• IUPAC Traditional name: 12,14,15-trimethyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

Database IDs

• PubChem SID: 164243229
• PubChem CID: 713566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2892437
• LogD (pH = 7.4): 4.2892437
• Log P: 4.2892437
• Molar Refractivity: 81.6607 cm^3
• Polarizability: 32.008175 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