(3aR,4R,7aR)-4-(hydroxymethyl)-6-methoxy-hexahydro-2H-furo[3,2-c]pyran-2-one

• ChemBase ID: 153584
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: COC1C[C@@H]2[C@@H](CC(=O)O2)[C@@H](O1)CO
• Canonical SMILES: OC[C@@H]1OC(OC)C[C@@H]2[C@H]1CC(=O)O2
• InChI: InChI=1S/C9H14O5/c1-12-9-3-6-5(2-8(11)13-6)7(4-10)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6-,7+,9?/m1/s1
• InChIKey: CEVALZNMSHYICJ-JBPTWFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,7aR)-4-(hydroxymethyl)-6-methoxy-hexahydro-2H-furo[3,2-c]pyran-2-one
• IUPAC Traditional name: (3aR,4R,7aR)-4-(hydroxymethyl)-6-methoxy-hexahydrofuro[3,2-c]pyran-2-one
• Synonyms: Methyl 2-deoxy-β-D-alloside 3,4-carbonate; (3aS,4R,6R,7aS)-Tetrahydro-4-hydroxymethyl-6-methoxy-4H-furo[3,2-c]pyran-2(3H)-one; 2-脱氧-β-D-阿洛糖苷3,4-碳酸甲酯; (3aS,4R,6R,7aS)-四氢-4-羟甲基-6-甲氧基-4H-呋喃[3,2-c]吡喃-2(3H)-酮

Database IDs

• CAS Number: 62210-98-4
• PubChem SID: 162247723; 24900498
• PubChem CID: 71311682

CALCULATED PROPERTIES

• Acid pKa: 14.657111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43035838
• LogD (pH = 7.4): -0.4303584
• Log P: -0.43035838
• Molar Refractivity: 45.2574 cm^3
• Polarizability: 18.770006 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C9H14O5

DETAILS

Sigma Aldrich - T8050

Biochem/physiol Actions
Precursor in synthesis of thromboxane derivatives.