(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-one

• ChemBase ID: 173841
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: C1[C@H]2[C@@H](C(=O)[C@H](O1)OC)OC(O2)(C)C
• Canonical SMILES: CO[C@H]1OC[C@H]2[C@@H](C1=O)OC(O2)(C)C
• InChI: InChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(11-3)6(10)7(5)14-9/h5,7-8H,4H2,1-3H3/t5-,7-,8-/m0/s1
• InChIKey: ZAKORQDMJYUIOY-GEVIPFJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-one
• IUPAC Traditional name: (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-one
• Synonyms: Methyl 3,4-O-Isopropylidene-β-L-erythro-pentopyranosid-2-ulose; 3,4-O-(1-Methylethylidene)-β-L-erythro-pentopyranosid-2-ulose; methyl 3,4-O-Isopropylidene-L-erythro-pentopyranosidulose

Database IDs

• CAS Number: 4096-62-2
• PubChem SID: 164229751
• PubChem CID: 11321618

CALCULATED PROPERTIES

• Acid pKa: 15.508397
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.58181804
• LogD (pH = 7.4): 0.58181804
• Log P: 0.58181804
• Molar Refractivity: 46.2458 cm^3
• Polarizability: 18.836767 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane. Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M314650

Patulin intermediate.