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

C8H10O5 — CID 3044301

IUPAC[(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)C(=O)C=C[C@@H]1O
InChIInChI=1S/C8H10O5/c1-5(9)13-4-8(12)6(10)2-3-7(8)11/h2-3,6,10,12H,4H2,1H3/t6-,8-/m0/s1
InChIKeyDVJGIZJCFYOLFM-XPUUQOCRSA-N
MW186.16 g/mol
LogP-1.22
Rot. Bonds2

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

[(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate (PubChem CID 3044301) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
PubChem CID3044301
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name[(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)C(=O)C=C[C@@H]1O
InChIInChI=1S/C8H10O5/c1-5(9)13-4-8(12)6(10)2-3-7(8)11/h2-3,6,10,12H,4H2,1H3/t6-,8-/m0/s1
InChIKeyDVJGIZJCFYOLFM-XPUUQOCRSA-N
XLogP-1.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate (CID 3044301) is [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate is CC(=O)OC[C@@]1(O)C(=O)C=C[C@@H]1O.
What is the InChIKey of [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
The InChIKey is DVJGIZJCFYOLFM-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H10O5/c1-5(9)13-4-8(12)6(10)2-3-7(8)11/h2-3,6,10,12H,4H2,1H3/t6-,8-/m0/s1.
What are the key properties of [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate?
[(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate has a molecular weight of 186.16 g/mol, XLogP of -1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate is sourced from PubChem (CID 3044301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).