(2S)-1-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 199439
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H25NO6/c1-11-14(4)29-20-13(3)21-17(10-16(11)20)12(2)15(23(28)30-21)7-8-19(25)24-9-5-6-18(24)22(26)27/h10,18H,5-9H2,1-4H3,(H,26,27)/t18-/m0/s1
• InChIKey: HAQDGIUSJWXJOO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164255349
• PubChem CID: 6351347

CALCULATED PROPERTIES

• Acid pKa: 3.4248426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1050242
• LogD (pH = 7.4): -0.22764058
• Log P: 3.1688743
• Molar Refractivity: 110.1148 cm^3
• Polarizability: 42.95291 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds