(3aR,4S,5S,6R,7R,7aS)-4,6,7-tris(acetyloxy)-2,2-dimethyl-hexahydro-2H-1,3-benzodioxol-5-yl acetate

• ChemBase ID: 171896
• Molecular Formular: C17H24O10
• Molecular Mass: 388.36646
• Monoisotopic Mass: 388.13694697
• SMILES: [C@@H]1([C@H]([C@H]([C@H]2[C@@H]([C@H]1OC(=O)C)OC(O2)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]2[C@H]([C@@H]1OC(=O)C)OC(O2)(C)C
• InChI: InChI=1S/C17H24O10/c1-7(18)22-11-12(23-8(2)19)14(25-10(4)21)16-15(13(11)24-9(3)20)26-17(5,6)27-16/h11-16H,1-6H3/t11-,12+,13-,14+,15+,16-
• InChIKey: XSWHBVWGSAGKTQ-QTKYJZQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,5S,6R,7R,7aS)-4,6,7-tris(acetyloxy)-2,2-dimethyl-hexahydro-2H-1,3-benzodioxol-5-yl acetate
• IUPAC Traditional name: (3aR,4S,5S,6R,7R,7aS)-4,6,7-tris(acetyloxy)-2,2-dimethyl-hexahydro-1,3-benzodioxol-5-yl acetate
• Synonyms: 1,2-O-(1-Methylethylidene)-DL-myo-inositol Tetraacetate; NSC 269406; 1,2-Isopropylidene D,L-myo-Inositol Tetraacetate

Database IDs

• CAS Number: 26276-98-2
• PubChem SID: 164227806
• PubChem CID: 71749605

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.31508338
• LogD (pH = 7.4): -0.31508338
• Log P: -0.31508338
• Molar Refractivity: 84.588 cm^3
• Polarizability: 35.360588 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Powder

DETAILS

Toronto Research Chemicals - I825205

Inositol derivative.