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

• ChemBase ID: 198565
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H23NO6/c1-11-10-28-19-13(3)20-16(9-15(11)19)12(2)14(22(27)29-20)6-7-18(24)23-8-4-5-17(23)21(25)26/h9-10,17H,4-8H2,1-3H3,(H,25,26)/t17-/m0/s1
• InChIKey: MPNAVHPQOSRCPO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254475
• PubChem CID: 6353667

CALCULATED PROPERTIES

• Acid pKa: 3.424499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90513474
• LogD (pH = 7.4): -0.42729226
• Log P: 2.9693131
• Molar Refractivity: 104.9651 cm^3
• Polarizability: 41.193424 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