[(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate

C12H14O7 — CID 14845372

IUPAC[(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H14O7/c1-7(13)17-6-12(19-9(3)15)10(16)4-5-11(12)18-8(2)14/h4-5,11H,6H2,1-3H3/t11-,12+/m0/s1
InChIKeyQUIPPPDOHAFSQH-NWDGAFQWSA-N
MW270.24 g/mol
LogP-0.08
Rot. Bonds4

About [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate

[(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate (PubChem CID 14845372) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate
PubChem CID14845372
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name[(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H14O7/c1-7(13)17-6-12(19-9(3)15)10(16)4-5-11(12)18-8(2)14/h4-5,11H,6H2,1-3H3/t11-,12+/m0/s1
InChIKeyQUIPPPDOHAFSQH-NWDGAFQWSA-N
XLogP-0.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.08
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 [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate (CID 14845372) is [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate is CC(=O)OC[C@@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
The InChIKey is QUIPPPDOHAFSQH-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H14O7/c1-7(13)17-6-12(19-9(3)15)10(16)4-5-11(12)18-8(2)14/h4-5,11H,6H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
[(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate has a molecular weight of 270.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,2-diacetyloxy-5-oxocyclopent-3-en-1-yl]methyl acetate is sourced from PubChem (CID 14845372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).