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

C12H16O7 — CID 139475923

IUPAC[(6R,7S,7aS)-7-acetyloxy-3-methyl-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)COC2C(C)C(=O)O[C@@H]21
InChIInChI=1S/C12H16O7/c1-5-9-11(19-12(5)15)10(18-7(3)14)8(4-16-9)17-6(2)13/h5,8-11H,4H2,1-3H3/t5?,8-,9?,10+,11+/m1/s1
InChIKeyKHANUBXUULLNAJ-MCYXFVRNSA-N
MW272.25 g/mol
LogP-0.19
Rot. Bonds2

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

[(6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate (PubChem CID 139475923) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(6R,7S,7aS)-7-acetyloxy-3-methyl-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-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
PubChem CID139475923
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(6R,7S,7aS)-7-acetyloxy-3-methyl-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)COC2C(C)C(=O)O[C@@H]21
InChIInChI=1S/C12H16O7/c1-5-9-11(19-12(5)15)10(18-7(3)14)8(4-16-9)17-6(2)13/h5,8-11H,4H2,1-3H3/t5?,8-,9?,10+,11+/m1/s1
InChIKeyKHANUBXUULLNAJ-MCYXFVRNSA-N
XLogP-0.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.19
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-3-methyl-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-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate (CID 139475923) is [(6R,7S,7aS)-7-acetyloxy-3-methyl-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-3-methyl-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-3-methyl-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)COC2C(C)C(=O)O[C@@H]21.
What is the InChIKey of [(6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
The InChIKey is KHANUBXUULLNAJ-MCYXFVRNSA-N. The full InChI is InChI=1S/C12H16O7/c1-5-9-11(19-12(5)15)10(18-7(3)14)8(4-16-9)17-6(2)13/h5,8-11H,4H2,1-3H3/t5?,8-,9?,10+,11+/m1/s1.
What are the key properties of [(6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
[(6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate has a molecular weight of 272.25 g/mol, XLogP of -0.19, 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-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate is sourced from PubChem (CID 139475923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).