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

• ChemBase ID: 219138
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(C(=O)OCC)CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H34N2O7/c1-6-33-25(31)28-13-11-27(12-14-28)21(29)8-7-17-16(2)22-20(32-5)15-19-18(23(22)34-24(17)30)9-10-26(3,4)35-19/h15H,6-14H2,1-5H3
• InChIKey: LDIUDTMIJUOLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275048
• PubChem CID: 16409057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6039882
• LogD (pH = 7.4): 2.6039891
• Log P: 2.6039891
• Molar Refractivity: 129.2582 cm^3
• Polarizability: 49.999275 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds