5,7-dimethyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase ID: 187573
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2C)C)CCC3
• Canonical SMILES: O=c1oc2cc(C)c3c(c2c2c1CCC2)occ3C
• InChI: InChI=1S/C16H14O3/c1-8-6-12-14(15-13(8)9(2)7-18-15)10-4-3-5-11(10)16(17)19-12/h6-7H,3-5H2,1-2H3
• InChIKey: MEDBZLODHWAXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC Traditional name: 5,7-dimethyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

Database IDs

• PubChem SID: 164243483
• PubChem CID: 854571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6451137
• LogD (pH = 7.4): 3.6451137
• Log P: 3.6451137
• Molar Refractivity: 71.91 cm^3
• Polarizability: 28.399693 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