(3'aS,6'aR)-4'-(propan-2-yloxy)-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one

• ChemBase ID: 167483
• Molecular Formular: C13H20O5
• Molecular Mass: 256.2949
• Monoisotopic Mass: 256.13107374
• SMILES: [C@H]12[C@H](C(=O)OC1OC(C)C)OC1(O2)CCCCC1
• Canonical SMILES: CC(OC1OC(=O)[C@H]2[C@@H]1OC1(O2)CCCCC1)C
• InChI: InChI=1S/C13H20O5/c1-8(2)15-12-10-9(11(14)16-12)17-13(18-10)6-4-3-5-7-13/h8-10,12H,3-7H2,1-2H3/t9-,10+,12?/m1/s1
• InChIKey: JHDMODSTNDJTBT-WFCWDVHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-4'-(propan-2-yloxy)-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one
• IUPAC Traditional name: (3'aS,6'aR)-4'-isopropoxy-dihydro-3'aH-spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one
• Synonyms: (3R,4S)-3,4-Dihydroxy-4-isopropoxydihydrofuran-2(3H)-one Cyclohexyl Ketal; (3'aR,6'aS)-Dihydro-6'-(1-methylethoxy)-spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]-4'(3'aH)-one; (2R,3S)-2,3-Dihydroxy-4-isopropoxy-γ-butyrolactone Cyclohexyl Ketal

Database IDs

• CAS Number: 186790-80-7
• PubChem SID: 162261616
• PubChem CID: 13939834

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5246959
• LogD (pH = 7.4): 2.5246959
• Log P: 2.5246959
• Molar Refractivity: 61.7457 cm^3
• Polarizability: 25.416538 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Liquid

DETAILS

Toronto Research Chemicals - D446530

Intermediate in the preparation of Mannostatin derivatives.