benzyl (3S)-2'-amino-7'-methyl-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate

• ChemBase ID: 182021
• Molecular Formular: C24H18N2O6
• Molecular Mass: 430.40952
• Monoisotopic Mass: 430.11648631
• SMILES: [C@@]12(c3c(OC(=C1C(=O)OCc1ccccc1)N)cc(oc3=O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1cc2OC(=C([C@@]3(c2c(=O)o1)C(=O)Nc1c3cccc1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C24H18N2O6/c1-13-11-17-18(22(28)31-13)24(15-9-5-6-10-16(15)26-23(24)29)19(20(25)32-17)21(27)30-12-14-7-3-2-4-8-14/h2-11H,12,25H2,1H3,(H,26,29)/t24-/m1/s1
• InChIKey: AZXZHKJFJFDRAZ-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-2'-amino-7'-methyl-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate
• IUPAC Traditional name: benzyl (3S)-2'-amino-7'-methyl-2,5'-dioxo-1H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate

Database IDs

• PubChem SID: 164237931
• PubChem CID: 1035494

CALCULATED PROPERTIES

• Acid pKa: 12.772739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.593193
• LogD (pH = 7.4): 2.5937395
• Log P: 2.5937483
• Molar Refractivity: 127.2498 cm^3
• Polarizability: 43.69313 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds