(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol

C6H11ClO4 — CID 18632305

IUPAC(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)[C@@H](O)CO[C@@H]1CCl
InChIInChI=1S/C6H11ClO4/c7-1-4-6(10)5(9)3(8)2-11-4/h3-6,8-10H,1-2H2/t3-,4+,5+,6-/m0/s1
InChIKeyAHPRTTITVYSBFI-KCDKBNATSA-N
MW182.60 g/mol
LogP-1.29
Rot. Bonds1

About (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol

(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol (PubChem CID 18632305) has the molecular formula C6H11ClO4 and a molecular weight of 182.60 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol
PubChem CID18632305
Molecular FormulaC6H11ClO4
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Name(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)[C@@H](O)CO[C@@H]1CCl
InChIInChI=1S/C6H11ClO4/c7-1-4-6(10)5(9)3(8)2-11-4/h3-6,8-10H,1-2H2/t3-,4+,5+,6-/m0/s1
InChIKeyAHPRTTITVYSBFI-KCDKBNATSA-N
XLogP-1.29
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R,6R)-5-chloro-6-(chloromethyl)oxane-3,4-diol
CID 57315049
(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol
CID 131093221
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
(2S,3R,4S,5S)-2-ethyloxane-3,4,5-triol
CID 134180059
(2R,4R,5S)-2-ethyloxane-3,4,5-triol
CID 121360500
(3S,5S)-2-(2-hydroxyethyl)oxane-3,4,5-triol
CID 166874001
(2S,3R,4R)-2-(fluoromethyl)oxolane-3,4-diol
CID 126601824
(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
CID 70507894
(2R,3S,4R,5R)-2-(methoxymethyl)oxane-3,4,5-triol
CID 54109760
(3S,4R,5R,6R)-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 56626318
1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 129131488

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol (CID 18632305) is (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol is O[C@@H]1[C@H](O)[C@@H](O)CO[C@@H]1CCl.
What is the InChIKey of (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol?
The InChIKey is AHPRTTITVYSBFI-KCDKBNATSA-N. The full InChI is InChI=1S/C6H11ClO4/c7-1-4-6(10)5(9)3(8)2-11-4/h3-6,8-10H,1-2H2/t3-,4+,5+,6-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol has a molecular weight of 182.60 g/mol, XLogP of -1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 18632305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).