(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C12H25NO6 — CID 140646128

IUPAC(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCN[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO6/c1-2-3-4-5-6-13-12(18)11(17)10(16)9(15)8(7-14)19-12/h8-11,13-18H,2-7H2,1H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyVUSUAIQLXSVDFX-IIRVCBMXSA-N
MW279.33 g/mol
LogP-1.72
Rot. Bonds7

About (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 140646128) has the molecular formula C12H25NO6 and a molecular weight of 279.33 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID140646128
Molecular FormulaC12H25NO6
Molecular Weight279.33 g/mol
Exact Mass279.17
IUPAC Name(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCN[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO6/c1-2-3-4-5-6-13-12(18)11(17)10(16)9(15)8(7-14)19-12/h8-11,13-18H,2-7H2,1H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyVUSUAIQLXSVDFX-IIRVCBMXSA-N
XLogP-1.72
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.33
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2R,3R,4S,5S,6R)-N-heptyl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxamide
CID 67856227
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol
CID 174757886
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 140646128) is (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CCCCCCN[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is VUSUAIQLXSVDFX-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H25NO6/c1-2-3-4-5-6-13-12(18)11(17)10(16)9(15)8(7-14)19-12/h8-11,13-18H,2-7H2,1H3/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 279.33 g/mol, XLogP of -1.72, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 140646128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).