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

C6H15NO6 — CID 54029093

IUPAC(2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol
SMILESN[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H15NO6/c7-6(13,2-9)5(12)4(11)3(10)1-8/h3-5,8-13H,1-2,7H2/t3-,4-,5+,6+/m1/s1
InChIKeyLEHQLCYPBIBSEA-ZXXMMSQZSA-N
MW197.19 g/mol
LogP-4.30
Rot. Bonds5

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

(2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol (PubChem CID 54029093) has the molecular formula C6H15NO6 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol
PubChem CID54029093
Molecular FormulaC6H15NO6
Molecular Weight197.19 g/mol
Exact Mass197.09
IUPAC Name(2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol
SMILESN[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H15NO6/c7-6(13,2-9)5(12)4(11)3(10)1-8/h3-5,8-13H,1-2,7H2/t3-,4-,5+,6+/m1/s1
InChIKeyLEHQLCYPBIBSEA-ZXXMMSQZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol (CID 54029093) is (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol is N[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol?
The InChIKey is LEHQLCYPBIBSEA-ZXXMMSQZSA-N. The full InChI is InChI=1S/C6H15NO6/c7-6(13,2-9)5(12)4(11)3(10)1-8/h3-5,8-13H,1-2,7H2/t3-,4-,5+,6+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol?
(2S,3S,4R,5R)-2-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,3S,4R,5R)-2-aminohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 54029093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).