methyl 4,9-dimethoxy-6-oxo-10-(prop-2-en-1-yloxy)-6H-benzo[c]chromene-1-carboxylate

• ChemBase ID: 159683
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(=O)c2c(c3c(o1)c(ccc3C(=O)OC)OC)c(c(cc2)OC)OCC=C
• Canonical SMILES: C=CCOc1c(OC)ccc2c1c1c(ccc(c1oc2=O)OC)C(=O)OC
• InChI: InChI=1S/C20H18O7/c1-5-10-26-17-13(23-2)8-7-12-15(17)16-11(19(21)25-4)6-9-14(24-3)18(16)27-20(12)22/h5-9H,1,10H2,2-4H3
• InChIKey: DWNMJAPYGWPHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,9-dimethoxy-6-oxo-10-(prop-2-en-1-yloxy)-6H-benzo[c]chromene-1-carboxylate
• IUPAC Traditional name: methyl 4,9-dimethoxy-6-oxo-10-(prop-2-en-1-yloxy)benzo[c]chromene-1-carboxylate
• Synonyms: 4,9-Dimethoxy-6-oxo-10-(2-propen-1-yloxy)-6H-dibenzo[b,d]pyran-1-carboxylic Acid Methyl Ester; 10-O-Allyl-3,8-deshydroxy-9-O-methyl Luteic Acid Methyl Ester

Database IDs

• CAS Number: 1173188-31-2
• PubChem SID: 162253818
• PubChem CID: 44233125

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1870403
• LogD (pH = 7.4): 3.1870403
• Log P: 3.1870403
• Molar Refractivity: 97.5167 cm^3
• Polarizability: 38.54821 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A549900

Taspine intermediate.