(4aR,6S,7R,8R,8aS)-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

• ChemBase ID: 145147
• Molecular Formular: C8H14O6
• Molecular Mass: 206.19316
• Monoisotopic Mass: 206.07903817
• SMILES: CC1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)O)O)O
• Canonical SMILES: CC1OC[C@@H]2[C@@H](O1)[C@H](O)[C@H]([C@H](O2)O)O
• InChI: InChI=1S/C8H14O6/c1-3-12-2-4-7(13-3)5(9)6(10)8(11)14-4/h3-11H,2H2,1H3/t3?,4-,5-,6-,7-,8+/m1/s1
• InChIKey: VZPBLPQAMPVTFO-NKWOADHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8R,8aS)-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
• IUPAC Traditional name: (4aR,6S,7R,8R,8aS)-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
• Synonyms: 4,6-O-Ethylidene α-D-glucopyranose; Ethylidene glucose; NSC 89726; 4,6-O-Ethylidene-α-D-glucose; 4,6-O-亚乙基-α-D-葡萄糖

Database IDs

• CAS Number: 13224-99-2
• EC Number: 236-198-2
• MDL Number: MFCD00006820
• PubChem SID: 24894503; 162239357
• PubChem CID: 93075

CALCULATED PROPERTIES

• Acid pKa: 11.305545
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.478178
• LogD (pH = 7.4): -1.4782313
• Log P: -1.4781773
• Molar Refractivity: 43.1086 cm^3
• Polarizability: 18.193724 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C8H14O6

DETAILS

Sigma Aldrich - E32754

Packaging
1, 10 g in glass bottle