2-[(2R,4aS,6R,7R,8R)-6,7-dihydroxy-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoic acid

• ChemBase ID: 304266
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: [C@@H]1([C@@H]([C@@H](C2=C[C@@H](CC[C@]2(C1)C)C(=C)C(=O)O)C)O)O
• Canonical SMILES: O[C@@H]1C[C@]2(C)CC[C@H](C=C2[C@H]([C@H]1O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-15(3)7-12(16)13(17)9(2)11(15)6-10/h6,9-10,12-13,16-17H,1,4-5,7H2,2-3H3,(H,18,19)/t9-,10-,12-,13-,15+/m1/s1
• InChIKey: MNLUMTSGGLOUCH-WHLPLNIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4aS,6R,7R,8R)-6,7-dihydroxy-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(2R,4aS,6R,7R,8R)-6,7-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
• Synonyms: 2,3-Dihydroxypterodontic acid

Database IDs

• CAS Number: 185821-32-3

CALCULATED PROPERTIES

• Acid pKa: 4.7073135
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.47054264
• LogD (pH = 7.4): -1.3071932
• Log P: 1.3273336
• Molar Refractivity: 72.1236 cm^3
• Polarizability: 28.18548 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.