(3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-hexahydro-2H-cyclopenta[b]furan-2-one

• ChemBase ID: 304007
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: [C@H]12[C@H](CO)[C@H](C[C@@H]2OC(=O)[C@H]1CO)C
• Canonical SMILES: OC[C@@H]1[C@@H](C)C[C@H]2[C@@H]1[C@H](CO)C(=O)O2
• InChI: InChI=1S/C10H16O4/c1-5-2-8-9(6(5)3-11)7(4-12)10(13)14-8/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1
• InChIKey: FNYPTQQTJGQJNF-BGKGJTHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-hexahydro-2H-cyclopenta[b]furan-2-one
• IUPAC Traditional name: (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-hexahydrocyclopenta[b]furan-2-one
• Synonyms: Gelsemiol

Database IDs

• CAS Number: 110414-77-2

CALCULATED PROPERTIES

• Acid pKa: 15.017663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5325759
• LogD (pH = 7.4): -0.5325759
• Log P: -0.5325759
• Molar Refractivity: 49.2184 cm^3
• Polarizability: 19.770178 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder