5-methoxy-14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

• ChemBase ID: 191461
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c1(=O)c2c(c3c(o1)cc1c(c(c(o1)C)C)c3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1)oc(c2C)C
• InChI: InChI=1S/C18H14O4/c1-9-10(2)21-16-8-17-14(7-13(9)16)12-5-4-11(20-3)6-15(12)18(19)22-17/h4-8H,1-3H3
• InChIKey: TWBJABNYMVLCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one
• IUPAC Traditional name: 5-methoxy-14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

Database IDs

• PubChem SID: 164247371
• PubChem CID: 707815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6397622
• LogD (pH = 7.4): 3.6397624
• Log P: 3.6397624
• Molar Refractivity: 82.4343 cm^3
• Polarizability: 33.545513 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds