2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate

C12H16O7S-2 — CID 126961020

IUPAC2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate
SMILESO=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1-/t9-,10+/m1/s1
InChIKeyMLUJBNROAVANKK-SZXTZRQCSA-L
MW304.32 g/mol
LogP-0.47
Rot. Bonds8

About 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate

2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate (PubChem CID 126961020) has the molecular formula C12H16O7S-2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate.

Molecular Properties

Compound Name2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate
PubChem CID126961020
Molecular FormulaC12H16O7S-2
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate
SMILESO=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1-/t9-,10+/m1/s1
InChIKeyMLUJBNROAVANKK-SZXTZRQCSA-L
XLogP-0.47
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[(1R,2R)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate
CID 126961031
2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid
CID 71620241
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
CID 5281204
[2-(2-oxo-5-pent-2-enylcyclopentyl)acetyl] 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
CID 73407000
methyl 2-[3-oxo-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate
CID 73100171
2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid
CID 90840088

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate?
The IUPAC name of 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate (CID 126961020) is 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate.
What is the SMILES notation for 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate?
The canonical SMILES for 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate is O=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\CCOS(=O)(=O)[O-].
What is the InChIKey of 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate?
The InChIKey is MLUJBNROAVANKK-SZXTZRQCSA-L. The full InChI is InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1-/t9-,10+/m1/s1.
What are the key properties of 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate?
2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate has a molecular weight of 304.32 g/mol, XLogP of -0.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 126961020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).