ethyl 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylate

• ChemBase ID: 219287
• Molecular Formular: C27H35NO7
• Molecular Mass: 485.5693
• Monoisotopic Mass: 485.24135247
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(C(=O)OCC)CCC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H35NO7/c1-6-33-25(30)17-8-7-13-28(15-17)22(29)10-9-18-16(2)23-21(32-5)14-20-19(24(23)34-26(18)31)11-12-27(3,4)35-20/h14,17H,6-13,15H2,1-5H3
• InChIKey: WNZRAHFWZOCQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylate

Database IDs

• PubChem SID: 164275197
• PubChem CID: 16409197

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.285594
• LogD (pH = 7.4): 3.2855961
• Log P: 3.2855961
• Molar Refractivity: 130.3103 cm^3
• Polarizability: 50.682186 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds