myo-Inositol, 2,21-anhydro-2-C-(hydroxymethyl)-, pentaacetate

HCID 219705

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Basic information

CAS: 5348-95-8
Standard SMILES: CC(=O)OC1[C@@H](OC(C)=O)[C@H](OC(C)=O)C2(CO2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: XVEACTPJNKPHGA-WAJHAFIMSA-N
Molecular formula: C17H22O11
Average molar mass: 402.3 g/mol
Monoisotopic mass: 402.11621151

Names & identifiers

Preferred name: myo-Inositol, 2,21-anhydro-2-C-(hydroxymethyl)-, pentaacetate
IUPAC: [(4S,5R,7S,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate

Names & synonyms

NSC1362DTXSID401180063NSC-1362myo-Inositol, 2,21-anhydro-2-C-(hydroxymethyl)-, pentaacetate(3s,4R,5S,6s,7R,8S)-1-Oxaspiro[2.5]octane-4,5,6,7,8-pentayl pentaacetate

Database identifiers

CAS: 5348-95-8
PubChem CID: 219705
DTXSID: DTXSID401180063

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 144 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 11
Rotatable bonds: 10
Heavy atoms: 28
Formal charge: 0
Complexity: 641

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