(1S*,2R*)-2-{[(1S,2S)-2-[(1S,2R)-2-({[(1S,2S)-1,2-bis({[(1R*,2S*)-2-carboxycyclopentanecarbonyloxy]carbonyl})cyclopentyl]oxy}carbonyl)cyclopentanecarbonyloxy]-2-{[(1R*,2S*)-2-carboxycyclopentanecarbonyloxy]carbonyl}cyclopentanecarbonyloxy]carbonyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 796268
• Molecular Formular: C49H58O24
• Molecular Mass: 1030.97042
• Monoisotopic Mass: 1030.33180274
• SMILES: [C@@H]1([C@H](CCC1)C(=O)O[C@@]1([C@H](CCC1)C(=O)OC(=O)[C@@H]1[C@@H](CCC1)C(=O)O)C(=O)OC(=O)[C@@H]1[C@@H](CCC1)C(=O)O)C(=O)O[C@@]1([C@H](CCC1)C(=O)OC(=O)[C@@H]1[C@@H](CCC1)C(=O)O)C(=O)OC(=O)[C@@H]1[C@@H](CCC1)C(=O)O
• Canonical SMILES: O=C([C@@H]1CCC[C@@H]1C(=O)O[C@]1(CCC[C@@H]1C(=O)OC(=O)[C@H]1CCC[C@H]1C(=O)O)C(=O)OC(=O)[C@H]1CCC[C@H]1C(=O)O)O[C@]1(CCC[C@@H]1C(=O)OC(=O)[C@H]1CCC[C@H]1C(=O)O)C(=O)OC(=O)[C@H]1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C49H58O24/c50-34(51)22-8-1-12-26(22)38(58)68-44(64)32-18-6-20-48(32,46(66)70-40(60)28-14-3-10-24(28)36(54)55)72-42(62)30-16-5-17-31(30)43(63)73-49(47(67)71-41(61)29-15-4-11-25(29)37(56)57)21-7-19-33(49)45(65)69-39(59)27-13-2-9-23(27)35(52)53/h22-33H,1-21H2,(H,50,51)(H,52,53)(H,54,55)(H,56,57)/t22-,23-,24-,25-,26+,27+,28+,29+,30-,31+,32-,33-,48+,49+/m1/s1
• InChIKey: YVTQVGAAXLGKKA-CKCXIHNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S*,2R*)-2-{[(1S,2S)-2-[(1S,2R)-2-({[(1S,2S)-1,2-bis({[(1R*,2S*)-2-carboxycyclopentanecarbonyloxy]carbonyl})cyclopentyl]oxy}carbonyl)cyclopentanecarbonyloxy]-2-{[(1R*,2S*)-2-carboxycyclopentanecarbonyloxy]carbonyl}cyclopentanecarbonyloxy]carbonyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S*,2R*)-2-{[(1S,2S)-2-[(1S,2R)-2-({[(1S,2S)-1,2-bis({[(1R*,2S*)-2-carboxycyclopentanecarbonyloxy]carbonyl})cyclopentyl]oxy}carbonyl)cyclopentanecarbonyloxy]-2-{[(1R*,2S*)-2-carboxycyclopentanecarbonyloxy]carbonyl}cyclopentanecarbonyloxy]carbonyl}cyclopentane-1-carboxylic acid
• Synonyms: cis-cyclopentane-1,2-dicarboxylic acid cis-1,2-cyclopentanedicarboxylic acid cis-cyclopentane-1,2-dicarboxylic acid

Database IDs

• CAS Number: 1461-96-7

CALCULATED PROPERTIES

• Acid pKa: 3.1240895
• H Acceptors: 18
• H Donor: 4
• LogD (pH = 5.5): -2.0330665
• LogD (pH = 7.4): -8.121671
• Log P: 5.0491066
• Molar Refractivity: 231.3876 cm^3
• Polarizability: 93.653885 Å^3
• Polar Surface Area: 375.28 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%