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

C11H23NO6 — CID 87279547

IUPAC(2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol
SMILESC=COCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H23NO6/c1-2-18-5-3-4-12-6-8(14)10(16)11(17)9(15)7-13/h2,8-17H,1,3-7H2/t8-,9+,10+,11+/m0/s1
InChIKeyTWZBFXFPVCDMOJ-LNFKQOIKSA-N
MW265.31 g/mol
LogP-2.44
Rot. Bonds11

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

(2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol (PubChem CID 87279547) has the molecular formula C11H23NO6 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol
PubChem CID87279547
Molecular FormulaC11H23NO6
Molecular Weight265.31 g/mol
Exact Mass265.15
IUPAC Name(2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol
SMILESC=COCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H23NO6/c1-2-18-5-3-4-12-6-8(14)10(16)11(17)9(15)7-13/h2,8-17H,1,3-7H2/t8-,9+,10+,11+/m0/s1
InChIKeyTWZBFXFPVCDMOJ-LNFKQOIKSA-N
XLogP-2.44
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.31
LogP ≤ 5-2.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-6-(butylamino)hexane-1,2,3,4,5-pentol
CID 16738764
(2R,3R,4R,5S)-6-(19-hydroxynonadecylamino)hexane-1,2,3,4,5-pentol
CID 139633655
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol
CID 11601181
(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol
CID 22797316
(2R,3R,4R,5S)-6-(pent-4-enoxyamino)hexane-1,2,3,4,5-pentol
CID 90195897
5-[2-(1-hydroxyethoxy)ethylamino]pentane-1,2,3,4-tetrol
CID 21257697
7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
CID 146519465
N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide
CID 123223349
N-(3-ethenoxypropyl)formamide
CID 15193671
1-(dimethylamino)-2-(2-ethenoxyethylamino)ethanol
CID 90245687

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol (CID 87279547) is (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol is C=COCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is TWZBFXFPVCDMOJ-LNFKQOIKSA-N. The full InChI is InChI=1S/C11H23NO6/c1-2-18-5-3-4-12-6-8(14)10(16)11(17)9(15)7-13/h2,8-17H,1,3-7H2/t8-,9+,10+,11+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 265.31 g/mol, XLogP of -2.44, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(3-ethenoxypropylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 87279547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).