(3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one

C5H7ClO3 — CID 24796154

IUPAC(3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one
SMILESC[C@]1(O)COC(=O)[C@@H]1Cl
InChIInChI=1S/C5H7ClO3/c1-5(8)2-9-4(7)3(5)6/h3,8H,2H2,1H3/t3-,5-/m0/s1
InChIKeyJDVIRFVRGWZRRY-UCORVYFPSA-N
MW150.56 g/mol
LogP-0.10
Rot. Bonds

About (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one

(3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one (PubChem CID 24796154) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one
PubChem CID24796154
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name(3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one
SMILESC[C@]1(O)COC(=O)[C@@H]1Cl
InChIInChI=1S/C5H7ClO3/c1-5(8)2-9-4(7)3(5)6/h3,8H,2H2,1H3/t3-,5-/m0/s1
InChIKeyJDVIRFVRGWZRRY-UCORVYFPSA-N
XLogP-0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 5-0.10
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 (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one?
The IUPAC name of (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one (CID 24796154) is (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one.
What is the SMILES notation for (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one?
The canonical SMILES for (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one is C[C@]1(O)COC(=O)[C@@H]1Cl.
What is the InChIKey of (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one?
The InChIKey is JDVIRFVRGWZRRY-UCORVYFPSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-5(8)2-9-4(7)3(5)6/h3,8H,2H2,1H3/t3-,5-/m0/s1.
What are the key properties of (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one?
(3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one has a molecular weight of 150.56 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-chloro-4-hydroxy-4-methyloxolan-2-one is sourced from PubChem (CID 24796154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).