Methyl 5-acetyloxy-7-methyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

HCID 436129

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Basic information

CAS: 51547-91-2
Standard SMILES: COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2C(C)CC(OC(C)=O)C12
InChIKey: KXZBFHUAWDPWQF-UHFFFAOYSA-N
Molecular formula: C27H36O15
Average molar mass: 600.6 g/mol
Monoisotopic mass: 600.20542044

Names & identifiers

Preferred name: Methyl 5-acetyloxy-7-methyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
IUPAC: methyl 5-acetyloxy-7-methyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Names & synonyms

51547-91-2NSC382836DTXSID30331172ZINC05664308NSC-382836Methyl 5-(acetyloxy)-7-methyl-1-[(2,3,4,6-tetra-O-acetylhexopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Database identifiers

CAS: 51547-91-2
PubChem CID: 436129
DTXSID: DTXSID30331172

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 185 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 15
Rotatable bonds: 15
Heavy atoms: 42
Formal charge: 0
Complexity: 1,100

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