(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol

C5H8Cl2O2 — CID 131093221

IUPAC(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol
SMILESO[C@H]1[C@H](CCl)OC[C@@H]1Cl
InChIInChI=1S/C5H8Cl2O2/c6-1-4-5(8)3(7)2-9-4/h3-5,8H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyBASKZLNLQCOEKO-VAYJURFESA-N
MW171.02 g/mol
LogP0.59
Rot. Bonds1

About (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol

(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol (PubChem CID 131093221) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol
PubChem CID131093221
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Name(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol
SMILESO[C@H]1[C@H](CCl)OC[C@@H]1Cl
InChIInChI=1S/C5H8Cl2O2/c6-1-4-5(8)3(7)2-9-4/h3-5,8H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyBASKZLNLQCOEKO-VAYJURFESA-N
XLogP0.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol
CID 18632305
(3S,4R,5R,6R)-5-chloro-6-(chloromethyl)oxane-3,4-diol
CID 57315049
3-chloro-2-(chloromethyl)oxolane
CID 174917237
(3S,4R,5R,6R)-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 56626318
(4R,5R)-4,5-bis(chloromethyl)-1,3-dioxolane
CID 130950632
(2R,3R,4R,5R,6R)-5-chloro-6-(chloromethyl)oxane-2,3,4-triol
CID 131218972
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol
CID 12659615
(3S,4R,5S,6S)-6-(chloromethyl)oxane-2,3,4,5-tetrol
CID 12790194
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
5-(chloromethyl)-1,4-dioxane-2,3-diol
CID 15606719

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol (CID 131093221) is (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol is O[C@H]1[C@H](CCl)OC[C@@H]1Cl.
What is the InChIKey of (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
The InChIKey is BASKZLNLQCOEKO-VAYJURFESA-N. The full InChI is InChI=1S/C5H8Cl2O2/c6-1-4-5(8)3(7)2-9-4/h3-5,8H,1-2H2/t3-,4-,5+/m0/s1.
What are the key properties of (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol has a molecular weight of 171.02 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol is sourced from PubChem (CID 131093221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).