(2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid

C14H20O7 — CID 10518293

IUPAC(2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C=C[C@@H]([C@H](O)C(=O)O)C1
InChIInChI=1S/C14H20O7/c1-3-20-13(18)10(14(19)21-4-2)8-5-6-9(7-8)11(15)12(16)17/h5-6,8-11,15H,3-4,7H2,1-2H3,(H,16,17)/t8-,9+,11-/m0/s1
InChIKeyDGGROCSYOMVJFH-NGZCFLSTSA-N
MW300.31 g/mol
LogP0.37
Rot. Bonds7

About (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid

(2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid (PubChem CID 10518293) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid
PubChem CID10518293
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C=C[C@@H]([C@H](O)C(=O)O)C1
InChIInChI=1S/C14H20O7/c1-3-20-13(18)10(14(19)21-4-2)8-5-6-9(7-8)11(15)12(16)17/h5-6,8-11,15H,3-4,7H2,1-2H3,(H,16,17)/t8-,9+,11-/m0/s1
InChIKeyDGGROCSYOMVJFH-NGZCFLSTSA-N
XLogP0.37
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
CID 11264353
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
diethyl 2-(2-chlorocyclohexyl)propanedioate
CID 70632513
diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
CID 139791909
diethyl 2-(2-bromocyclohexyl)propanedioate
CID 132573294
diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate
CID 139777855
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate
CID 101113631
diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
bicyclo[2.2.1]hept-2-ene;4-ethoxy-2-methylidene-4-oxobutanoic acid
CID 67603850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid (CID 10518293) is (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid is CCOC(=O)C(C(=O)OCC)[C@H]1C=C[C@@H]([C@H](O)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid?
The InChIKey is DGGROCSYOMVJFH-NGZCFLSTSA-N. The full InChI is InChI=1S/C14H20O7/c1-3-20-13(18)10(14(19)21-4-2)8-5-6-9(7-8)11(15)12(16)17/h5-6,8-11,15H,3-4,7H2,1-2H3,(H,16,17)/t8-,9+,11-/m0/s1.
What are the key properties of (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid?
(2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid has a molecular weight of 300.31 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 10518293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).