(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

• ChemBase ID: 1682
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
• Canonical SMILES: OC[C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1
• InChIKey: GZCGUPFRVQAUEE-FSIIMWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
• IUPAC Traditional name: gulose
• Synonyms: D-Glucose in Linear Form; Gulose

Database IDs

• CAS Number: 4205-23-6; 815-92-9
• PubChem SID: 160965139; 46507147
• PubChem CID: 167792
• CHEBI ID: 37695
• Chemspider ID: 146783
• DrugBank ID: DB01914
• Wikipedia Title: Gulose

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.800943
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.5683608
• LogD (pH = 7.4): -3.5683777
• Log P: -3.5683606
• Molar Refractivity: 37.3456 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.41
• LOG S: 0.16
• Solubility (Water): 2.61e+02 g/l

PROPERTIES

Physical Property

• Melting Point: syrup

DETAILS

DrugBank - DB01914

Drug information: experimental