[(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate

C12H16O6 — CID 14566504

IUPAC[(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCOC[C@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-4-16-7-12(18-9(3)14)10(15)5-6-11(12)17-8(2)13/h5-6,11H,4,7H2,1-3H3/t11-,12-/m0/s1
InChIKeyFEKUFGXWLWWSSR-RYUDHWBXSA-N
MW256.25 g/mol
LogP0.40
Rot. Bonds5

About [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate

[(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 14566504) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID14566504
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCOC[C@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-4-16-7-12(18-9(3)14)10(15)5-6-11(12)17-8(2)13/h5-6,11H,4,7H2,1-3H3/t11-,12-/m0/s1
InChIKeyFEKUFGXWLWWSSR-RYUDHWBXSA-N
XLogP0.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pentenomycin II
CID 198259
2-Cyclopenten-1-one, 5-((acetyloxy)methyl)-4,5-dihydroxy-, (4S-cis)-
CID 3044301
5-Hydroxy-5-(hydroxymethyl)-4-oxocyclopent-2-en-1-yl acetate
CID 328264
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]propanoate
CID 100958240
5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
CID 102036964
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]butanoate
CID 102425346
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618
(4-Oxocyclopent-2-en-1-yl) 2-oxopropanoate
CID 130032118

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate (CID 14566504) is [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate is CCOC[C@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is FEKUFGXWLWWSSR-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-16-7-12(18-9(3)14)10(15)5-6-11(12)17-8(2)13/h5-6,11H,4,7H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate?
[(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 256.25 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 14566504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).