(3S,4S,5R)-4,5-dihydroxy-3-methoxyhexanal

• ChemBase ID: 129387
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: C[C@H]([C@@H]([C@H](CC=O)OC)O)O
• Canonical SMILES: CO[C@H]([C@H]([C@H](O)C)O)CC=O
• InChI: InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1
• InChIKey: GOYBREOSJSERKM-VQVTYTSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5R)-4,5-dihydroxy-3-methoxyhexanal
• IUPAC Traditional name: sarmentose
• Synonyms: Sarmentose (chemistry)

Database IDs

• CAS Number: 13484-14-5
• PubChem SID: 162223681
• PubChem CID: 5460676
• Wikipedia Title: Sarmentose_(chemistry)

CALCULATED PROPERTIES

• Acid pKa: 11.517101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.163166
• LogD (pH = 7.4): -1.1631988
• Log P: -1.1631657
• Molar Refractivity: 39.2149 cm^3
• Polarizability: 15.715311 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true