6,7-dimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase ID: 188471
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(c2c(oc(=O)c1C)cc1c(c3c(o1)CCCC3)c2)C
• Canonical SMILES: O=c1oc2cc3oc4c(c3cc2c(c1C)C)CCCC4
• InChI: InChI=1S/C17H16O3/c1-9-10(2)17(18)20-15-8-16-13(7-12(9)15)11-5-3-4-6-14(11)19-16/h7-8H,3-6H2,1-2H3
• InChIKey: YVFHNCKKWVVUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC Traditional name: 6,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164244381
• PubChem CID: 707672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.853776
• LogD (pH = 7.4): 3.853776
• Log P: 3.853776
• Molar Refractivity: 76.5425 cm^3
• Polarizability: 30.239466 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