(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol

C6H13ClO6 — CID 118497193

IUPAC(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)Cl
InChIInChI=1S/C6H13ClO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-6,8-13H,1H2/t2-,3-,4+,5+,6?/m1/s1
InChIKeyWWCMKOONCCZFPC-QTVWNMPRSA-N
MW216.62 g/mol
LogP-3.02
Rot. Bonds5

About (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol

(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol (PubChem CID 118497193) has the molecular formula C6H13ClO6 and a molecular weight of 216.62 g/mol. Its IUPAC name is (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol
PubChem CID118497193
Molecular FormulaC6H13ClO6
Molecular Weight216.62 g/mol
Exact Mass216.04
IUPAC Name(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)Cl
InChIInChI=1S/C6H13ClO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-6,8-13H,1H2/t2-,3-,4+,5+,6?/m1/s1
InChIKeyWWCMKOONCCZFPC-QTVWNMPRSA-N
XLogP-3.02
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.62
LogP ≤ 5-3.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
CID 158428296
CID 158428296

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol (CID 118497193) is (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)Cl.
What is the InChIKey of (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol?
The InChIKey is WWCMKOONCCZFPC-QTVWNMPRSA-N. The full InChI is InChI=1S/C6H13ClO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-6,8-13H,1H2/t2-,3-,4+,5+,6?/m1/s1.
What are the key properties of (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol?
(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol has a molecular weight of 216.62 g/mol, XLogP of -3.02, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 118497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).