[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C12H16O7 — CID 24802551

IUPAC[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC=C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11?,12-/m0/s1
InChIKeyLLPWGHLVUPBSLP-PRWSFJOGSA-N
MW272.25 g/mol
LogP0.33
Rot. Bonds4

About [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 24802551) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID24802551
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC=C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11?,12-/m0/s1
InChIKeyLLPWGHLVUPBSLP-PRWSFJOGSA-N
XLogP0.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.33
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 [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 24802551) is [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC=C[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is LLPWGHLVUPBSLP-PRWSFJOGSA-N. The full InChI is InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11?,12-/m0/s1.
What are the key properties of [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 272.25 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 24802551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).