pentyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H,3aH,4H,8bH-indeno[1,2-b]pyrrole-3-carboxylate

• ChemBase ID: 183470
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: [C@]12([C@@](NC(=C1C(=O)OCCCCC)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: CCCCCOC(=O)C1=C(C)N[C@@]2([C@@]1(O)C(=O)c1c2cccc1)O
• InChI: InChI=1S/C18H21NO5/c1-3-4-7-10-24-16(21)14-11(2)19-18(23)13-9-6-5-8-12(13)15(20)17(14,18)22/h5-6,8-9,19,22-23H,3-4,7,10H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DBGFCVJADMMQPW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H,3aH,4H,8bH-indeno[1,2-b]pyrrole-3-carboxylate
• IUPAC Traditional name: pentyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

Database IDs

• PubChem SID: 164239380
• PubChem CID: 16395715

CALCULATED PROPERTIES

• Acid pKa: 10.472339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0426655
• LogD (pH = 7.4): 2.0423028
• Log P: 2.04267
• Molar Refractivity: 88.2306 cm^3
• Polarizability: 33.948257 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds