[(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate

C12H16O7 — CID 14272617

IUPAC[(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(=O)C[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6(13)16-5-10-9(17-7(2)14)3-8-4-11(15)19-12(8)18-10/h8-10,12H,3-5H2,1-2H3/t8-,9-,10+,12+/m0/s1
InChIKeyQSBMFXTVFLSSJS-UXCLJVHYSA-N
MW272.25 g/mol
LogP0.16
Rot. Bonds3

About [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate

[(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate (PubChem CID 14272617) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate
PubChem CID14272617
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OC(=O)C[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6(13)16-5-10-9(17-7(2)14)3-8-4-11(15)19-12(8)18-10/h8-10,12H,3-5H2,1-2H3/t8-,9-,10+,12+/m0/s1
InChIKeyQSBMFXTVFLSSJS-UXCLJVHYSA-N
XLogP0.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate?
The IUPAC name of [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate (CID 14272617) is [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate?
The canonical SMILES for [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OC(=O)C[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate?
The InChIKey is QSBMFXTVFLSSJS-UXCLJVHYSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(13)16-5-10-9(17-7(2)14)3-8-4-11(15)19-12(8)18-10/h8-10,12H,3-5H2,1-2H3/t8-,9-,10+,12+/m0/s1.
What are the key properties of [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate?
[(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate has a molecular weight of 272.25 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,7aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl acetate is sourced from PubChem (CID 14272617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).