(4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one

C7H9ClO3 — CID 139590701

IUPAC(4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
SMILESC[C@@H](O)C1=C(Cl)C(=O)C[C@@H]1O
InChIInChI=1S/C7H9ClO3/c1-3(9)6-4(10)2-5(11)7(6)8/h3-4,9-10H,2H2,1H3/t3-,4+/m1/s1
InChIKeyWYSSYCHKVAYMNP-DMTCNVIQSA-N
MW176.60 g/mol
LogP0.19
Rot. Bonds1

About (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one

(4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one (PubChem CID 139590701) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
PubChem CID139590701
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name(4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
SMILESC[C@@H](O)C1=C(Cl)C(=O)C[C@@H]1O
InChIInChI=1S/C7H9ClO3/c1-3(9)6-4(10)2-5(11)7(6)8/h3-4,9-10H,2H2,1H3/t3-,4+/m1/s1
InChIKeyWYSSYCHKVAYMNP-DMTCNVIQSA-N
XLogP0.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one?
The IUPAC name of (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one (CID 139590701) is (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one is C[C@@H](O)C1=C(Cl)C(=O)C[C@@H]1O.
What is the InChIKey of (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one?
The InChIKey is WYSSYCHKVAYMNP-DMTCNVIQSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-3(9)6-4(10)2-5(11)7(6)8/h3-4,9-10H,2H2,1H3/t3-,4+/m1/s1.
What are the key properties of (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one?
(4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one has a molecular weight of 176.60 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 139590701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).