(2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol

C6H14ClNO5 — CID 87219246

IUPAC(2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCl
InChIInChI=1S/C6H14ClNO5/c7-8-1-3(10)5(12)6(13)4(11)2-9/h3-6,8-13H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKeyPFUZVXFXFMBDCJ-SLPGGIOYSA-N
MW215.63 g/mol
LogP-2.83
Rot. Bonds6

About (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol (PubChem CID 87219246) has the molecular formula C6H14ClNO5 and a molecular weight of 215.63 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol
PubChem CID87219246
Molecular FormulaC6H14ClNO5
Molecular Weight215.63 g/mol
Exact Mass215.06
IUPAC Name(2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCl
InChIInChI=1S/C6H14ClNO5/c7-8-1-3(10)5(12)6(13)4(11)2-9/h3-6,8-13H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKeyPFUZVXFXFMBDCJ-SLPGGIOYSA-N
XLogP-2.83
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500215.63
LogP ≤ 5-2.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(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,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(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
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol (CID 87219246) is (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCl.
What is the InChIKey of (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol?
The InChIKey is PFUZVXFXFMBDCJ-SLPGGIOYSA-N. The full InChI is InChI=1S/C6H14ClNO5/c7-8-1-3(10)5(12)6(13)4(11)2-9/h3-6,8-13H,1-2H2/t3-,4+,5+,6+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol has a molecular weight of 215.63 g/mol, XLogP of -2.83, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 87219246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).