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

• ChemBase ID: 197018
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c3c(oc(=O)c1CCCCC2)cc1c(c(c(o1)C)C)c3
• Canonical SMILES: Cc1oc2c(c1C)cc1c(c2)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C18H18O3/c1-10-11(2)20-16-9-17-15(8-14(10)16)12-6-4-3-5-7-13(12)18(19)21-17/h8-9H,3-7H2,1-2H3
• InChIKey: JNGJGQDDDPQUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,16-dimethyl-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: 15,16-dimethyl-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: 164252928
• PubChem CID: 907446

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.220391
• LogD (pH = 7.4): 4.220391
• Log P: 4.220391
• Molar Refractivity: 81.2205 cm^3
• Polarizability: 32.08468 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