(1S,3aS,6aS)-octahydropentalene-1-carboxylic acid

• ChemBase ID: 148047
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1C[C@H]2CC[C@@H]([C@H]2C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C9H14O2/c10-9(11)8-5-4-6-2-1-3-7(6)8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8-/m0/s1
• InChIKey: AMDLMIANEBVNEY-FXQIFTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aS,6aS)-octahydropentalene-1-carboxylic acid
• IUPAC Traditional name: (1S,3aS,6aS)-octahydropentalene-1-carboxylic acid
• Synonyms: cis-Bicyclo[3.3.0]octane-2-carboxylic acid,mixture of endo and exo; 顺-二环[3.3.0]辛烷-2-羧酸（内型和外型异构体混合物）

Database IDs

• CAS Number: 18209-43-3
• PubChem SID: 162242226
• PubChem CID: 71311323

CALCULATED PROPERTIES

• Polarizability: 16.371702 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.7275925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1610484
• LogD (pH = 7.4): -0.61634654
• Log P: 2.0004687
• Molar Refractivity: 41.1409 cm^3

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H14O2