[(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate

C12H14O8 — CID 11076991

IUPAC[(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)C(OC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H14O8/c1-6(13)17-5-11-9(18-7(2)14)4-10(12(16)20-11)19-8(3)15/h4,9,11H,5H2,1-3H3/t9-,11+/m0/s1
InChIKeyGLKJZHBLOHOZCB-GXSJLCMTSA-N
MW286.24 g/mol
LogP-0.15
Rot. Bonds4

About [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate

[(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate (PubChem CID 11076991) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
PubChem CID11076991
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name[(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)C(OC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H14O8/c1-6(13)17-5-11-9(18-7(2)14)4-10(12(16)20-11)19-8(3)15/h4,9,11H,5H2,1-3H3/t9-,11+/m0/s1
InChIKeyGLKJZHBLOHOZCB-GXSJLCMTSA-N
XLogP-0.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate (CID 11076991) is [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(=O)C(OC(C)=O)=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
The InChIKey is GLKJZHBLOHOZCB-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H14O8/c1-6(13)17-5-11-9(18-7(2)14)4-10(12(16)20-11)19-8(3)15/h4,9,11H,5H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
[(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate has a molecular weight of 286.24 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3,5-diacetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate is sourced from PubChem (CID 11076991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).