ethyl 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoate

• ChemBase ID: 209770
• Molecular Formular: C21H26O6
• Molecular Mass: 374.42754
• Monoisotopic Mass: 374.17293855
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)OCC)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H26O6/c1-6-25-17(22)8-7-13-12(2)18-16(24-5)11-15-14(19(18)26-20(13)23)9-10-21(3,4)27-15/h11H,6-10H2,1-5H3
• InChIKey: CQSIVRSQNRBPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanoate

Database IDs

• PubChem SID: 164265680
• PubChem CID: 2161851

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4161687
• LogD (pH = 7.4): 3.4161687
• Log P: 3.4161687
• Molar Refractivity: 100.4668 cm^3
• Polarizability: 39.137108 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds