(3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one

C6H11ClO5 — CID 88727372

IUPAC(3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](Cl)[C@H](O)CO
InChIInChI=1S/C6H11ClO5/c7-5(3(10)1-8)6(12)4(11)2-9/h3,5-6,8-10,12H,1-2H2/t3-,5-,6-/m1/s1
InChIKeyJBIQXKYIGHDIID-UYFOZJQFSA-N
MW198.60 g/mol
LogP-2.13
Rot. Bonds5

About (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one

(3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one (PubChem CID 88727372) has the molecular formula C6H11ClO5 and a molecular weight of 198.60 g/mol. Its IUPAC name is (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one
PubChem CID88727372
Molecular FormulaC6H11ClO5
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name(3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](Cl)[C@H](O)CO
InChIInChI=1S/C6H11ClO5/c7-5(3(10)1-8)6(12)4(11)2-9/h3,5-6,8-10,12H,1-2H2/t3-,5-,6-/m1/s1
InChIKeyJBIQXKYIGHDIID-UYFOZJQFSA-N
XLogP-2.13
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 ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one (CID 88727372) is (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one is O=C(CO)[C@@H](O)[C@H](Cl)[C@H](O)CO.
What is the InChIKey of (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one?
The InChIKey is JBIQXKYIGHDIID-UYFOZJQFSA-N. The full InChI is InChI=1S/C6H11ClO5/c7-5(3(10)1-8)6(12)4(11)2-9/h3,5-6,8-10,12H,1-2H2/t3-,5-,6-/m1/s1.
What are the key properties of (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one?
(3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one has a molecular weight of 198.60 g/mol, XLogP of -2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 88727372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).