(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride

C6H11ClO5 — CID 87444916

IUPAC(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride
SMILESO=C(Cl)C[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H11ClO5/c7-5(11)1-3(9)6(12)4(10)2-8/h3-4,6,8-10,12H,1-2H2/t3-,4-,6+/m1/s1
InChIKeyWQUJFODCNGGGJL-KODRXGBYSA-N
MW198.60 g/mol
LogP-1.78
Rot. Bonds5

About (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride

(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride (PubChem CID 87444916) has the molecular formula C6H11ClO5 and a molecular weight of 198.60 g/mol. Its IUPAC name is (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride.

Molecular Properties

Compound Name(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride
PubChem CID87444916
Molecular FormulaC6H11ClO5
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride
SMILESO=C(Cl)C[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H11ClO5/c7-5(11)1-3(9)6(12)4(10)2-8/h3-4,6,8-10,12H,1-2H2/t3-,4-,6+/m1/s1
InChIKeyWQUJFODCNGGGJL-KODRXGBYSA-N
XLogP-1.78
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108
3,4,5,6-tetrahydroxyhexanoyl fluoride
CID 174546911
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl chloride
CID 88726759
4,5,6,7,8-pentahydroxy-2-oxooctanoate
CID 22706768
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
(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
(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide
CID 175737189

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride?
The IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride (CID 87444916) is (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride.
What is the SMILES notation for (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride?
The canonical SMILES for (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride is O=C(Cl)C[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride?
The InChIKey is WQUJFODCNGGGJL-KODRXGBYSA-N. The full InChI is InChI=1S/C6H11ClO5/c7-5(11)1-3(9)6(12)4(10)2-8/h3-4,6,8-10,12H,1-2H2/t3-,4-,6+/m1/s1.
What are the key properties of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride?
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride has a molecular weight of 198.60 g/mol, XLogP of -1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride is sourced from PubChem (CID 87444916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).