(3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one

C6H9ClO4 — CID 14559212

IUPAC(3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
SMILESO=C1O[C@H]([C@H](O)CO)C[C@@H]1Cl
InChIInChI=1S/C6H9ClO4/c7-3-1-5(4(9)2-8)11-6(3)10/h3-5,8-9H,1-2H2/t3-,4+,5-/m0/s1
InChIKeyVRHYJTQTLCELFN-LMVFSUKVSA-N
MW180.59 g/mol
LogP-0.74
Rot. Bonds2

About (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one

(3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one (PubChem CID 14559212) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
PubChem CID14559212
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Name(3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
SMILESO=C1O[C@H]([C@H](O)CO)C[C@@H]1Cl
InChIInChI=1S/C6H9ClO4/c7-3-1-5(4(9)2-8)11-6(3)10/h3-5,8-9H,1-2H2/t3-,4+,5-/m0/s1
InChIKeyVRHYJTQTLCELFN-LMVFSUKVSA-N
XLogP-0.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxyoxolan-2-one
CID 15560245
(3S,5S)-3-amino-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
CID 130893170
5-(1,2-dihydroxyethyl)-3-ethyloxolan-2-one
CID 68573722
(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one
CID 130918436
(3R,5S)-5-[(1R)-1-hydroxy-3-methylbutyl]-3-methyloxolan-2-one
CID 10012657
(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-one
CID 11672713
(3S,5R)-5-butyl-3-chlorooxolan-2-one
CID 92951740
(3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 6572236
(5R)-5-(1,2-dihydroxyethyl)-3-hydroxy(213C)oxolane-2,4-dione
CID 71616927
(4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 24802183
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 118317188

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?
The IUPAC name of (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one (CID 14559212) is (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?
The canonical SMILES for (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one is O=C1O[C@H]([C@H](O)CO)C[C@@H]1Cl.
What is the InChIKey of (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?
The InChIKey is VRHYJTQTLCELFN-LMVFSUKVSA-N. The full InChI is InChI=1S/C6H9ClO4/c7-3-1-5(4(9)2-8)11-6(3)10/h3-5,8-9H,1-2H2/t3-,4+,5-/m0/s1.
What are the key properties of (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?
(3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one has a molecular weight of 180.59 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one is sourced from PubChem (CID 14559212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).