(3R,4S,5R)-3,4-dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one

• ChemBase ID: 185618
• Molecular Formular: C8H14O8
• Molecular Mass: 238.19196
• Monoisotopic Mass: 238.06886741
• SMILES: [C@@H]1(OC(=O)[C@@H]([C@@H]1O)O)C(C(C(O)CO)O)O
• Canonical SMILES: OCC(C(C([C@H]1OC(=O)[C@@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C8H14O8/c9-1-2(10)3(11)4(12)7-5(13)6(14)8(15)16-7/h2-7,9-14H,1H2/t2?,3?,4?,5-,6+,7+/m0/s1
• InChIKey: NUYDBDGECBIUPJ-NWYUMYNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R)-3,4-dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
• IUPAC Traditional name: (3R,4S,5R)-3,4-dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one

Database IDs

• PubChem SID: 164241528
• PubChem CID: 16396349

CALCULATED PROPERTIES

• Acid pKa: 11.592891
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.0059433
• LogD (pH = 7.4): -4.005971
• Log P: -4.0059433
• Molar Refractivity: 46.7038 cm^3
• Polarizability: 19.66389 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds