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

C6H15NO6 — CID 139898603

IUPAC(2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol
SMILESNC(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H15NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-6,8-13H,1,7H2/t2-,3-,4-,5+,6?/m1/s1
InChIKeyKULQACNMKIDJNN-RSVSWTKNSA-N
MW197.19 g/mol
LogP-4.30
Rot. Bonds5

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

(2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol (PubChem CID 139898603) has the molecular formula C6H15NO6 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol
PubChem CID139898603
Molecular FormulaC6H15NO6
Molecular Weight197.19 g/mol
Exact Mass197.09
IUPAC Name(2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol
SMILESNC(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H15NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-6,8-13H,1,7H2/t2-,3-,4-,5+,6?/m1/s1
InChIKeyKULQACNMKIDJNN-RSVSWTKNSA-N
XLogP-4.30
TPSA147.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500197.19
LogP ≤ 5-4.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(2S,3S,4R)-1-aminopentane-1,2,3,4,5-pentol
CID 139898597
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol (CID 139898603) is (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol is NC(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol?
The InChIKey is KULQACNMKIDJNN-RSVSWTKNSA-N. The full InChI is InChI=1S/C6H15NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-6,8-13H,1,7H2/t2-,3-,4-,5+,6?/m1/s1.
What are the key properties of (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol has a molecular weight of 197.19 g/mol, XLogP of -4.30, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-1-aminohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 139898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).