(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one

C7H10Cl2O3 — CID 131014501

IUPAC(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one
SMILESC[C@]1(CCl)OC(=O)[C@@H](Cl)[C@@]1(C)O
InChIInChI=1S/C7H10Cl2O3/c1-6(3-8)7(2,11)4(9)5(10)12-6/h4,11H,3H2,1-2H3/t4-,6-,7-/m1/s1
InChIKeyOCALLHZPBZJRLM-QPPQHZFASA-N
MW213.06 g/mol
LogP0.90
Rot. Bonds1

About (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one

(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one (PubChem CID 131014501) has the molecular formula C7H10Cl2O3 and a molecular weight of 213.06 g/mol. Its IUPAC name is (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one
PubChem CID131014501
Molecular FormulaC7H10Cl2O3
Molecular Weight213.06 g/mol
Exact Mass212.00
IUPAC Name(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one
SMILESC[C@]1(CCl)OC(=O)[C@@H](Cl)[C@@]1(C)O
InChIInChI=1S/C7H10Cl2O3/c1-6(3-8)7(2,11)4(9)5(10)12-6/h4,11H,3H2,1-2H3/t4-,6-,7-/m1/s1
InChIKeyOCALLHZPBZJRLM-QPPQHZFASA-N
XLogP0.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.06
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one (CID 131014501) is (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one is C[C@]1(CCl)OC(=O)[C@@H](Cl)[C@@]1(C)O.
What is the InChIKey of (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one?
The InChIKey is OCALLHZPBZJRLM-QPPQHZFASA-N. The full InChI is InChI=1S/C7H10Cl2O3/c1-6(3-8)7(2,11)4(9)5(10)12-6/h4,11H,3H2,1-2H3/t4-,6-,7-/m1/s1.
What are the key properties of (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one?
(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one has a molecular weight of 213.06 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 131014501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).