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

C11H14O7 — CID 139475922

IUPAC[(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC2CC(=O)O[C@@H]21
InChIInChI=1S/C11H14O7/c1-5(12)16-8-4-15-7-3-9(14)18-10(7)11(8)17-6(2)13/h7-8,10-11H,3-4H2,1-2H3/t7?,8-,10+,11+/m1/s1
InChIKeyCOOSSPGZEFETRV-NGJJGHSNSA-N
MW258.23 g/mol
LogP-0.44
Rot. Bonds2

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

[(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate (PubChem CID 139475922) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
PubChem CID139475922
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name[(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC2CC(=O)O[C@@H]21
InChIInChI=1S/C11H14O7/c1-5(12)16-8-4-15-7-3-9(14)18-10(7)11(8)17-6(2)13/h7-8,10-11H,3-4H2,1-2H3/t7?,8-,10+,11+/m1/s1
InChIKeyCOOSSPGZEFETRV-NGJJGHSNSA-N
XLogP-0.44
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.44
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 [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
The IUPAC name of [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate (CID 139475922) is [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate.
What is the SMILES notation for [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
The canonical SMILES for [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)COC2CC(=O)O[C@@H]21.
What is the InChIKey of [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
The InChIKey is COOSSPGZEFETRV-NGJJGHSNSA-N. The full InChI is InChI=1S/C11H14O7/c1-5(12)16-8-4-15-7-3-9(14)18-10(7)11(8)17-6(2)13/h7-8,10-11H,3-4H2,1-2H3/t7?,8-,10+,11+/m1/s1.
What are the key properties of [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
[(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate has a molecular weight of 258.23 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate is sourced from PubChem (CID 139475922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).