(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol

C25H51NO8 — CID 150285176

IUPAC(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol
SMILESCCOC(CCCCCCCCCCCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)(OCC)OCC
InChIInChI=1S/C25H51NO8/c1-4-31-25(32-5-2,33-6-3)17-15-13-11-9-7-8-10-12-14-16-18-26-21-23(29)22(28)20(19-27)34-24(21)30/h20-24,26-30H,4-19H2,1-3H3/t20-,21-,22-,23-,24?/m1/s1
InChIKeyGGKROBFDOUUGCQ-ZVCDOGERSA-N
MW493.68 g/mol
LogP2.43
Rot. Bonds21

About (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol

(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol (PubChem CID 150285176) has the molecular formula C25H51NO8 and a molecular weight of 493.68 g/mol. Its IUPAC name is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol
PubChem CID150285176
Molecular FormulaC25H51NO8
Molecular Weight493.68 g/mol
Exact Mass493.36
IUPAC Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol
SMILESCCOC(CCCCCCCCCCCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)(OCC)OCC
InChIInChI=1S/C25H51NO8/c1-4-31-25(32-5-2,33-6-3)17-15-13-11-9-7-8-10-12-14-16-18-26-21-23(29)22(28)20(19-27)34-24(21)30/h20-24,26-30H,4-19H2,1-3H3/t20-,21-,22-,23-,24?/m1/s1
InChIKeyGGKROBFDOUUGCQ-ZVCDOGERSA-N
XLogP2.43
TPSA129.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol with MolForge

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Related Compounds

(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(propylamino)oxane-2,4,5-triol
CID 57353518
(3R,5S)-3-(ethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70829993
methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate
CID 174365508
3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid
CID 59771520
2-amino-6-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155665651
2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155355915
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 126608918
(3R,4R,5R,6R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58606874
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol (CID 150285176) is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol is CCOC(CCCCCCCCCCCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)(OCC)OCC.
What is the InChIKey of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol?
The InChIKey is GGKROBFDOUUGCQ-ZVCDOGERSA-N. The full InChI is InChI=1S/C25H51NO8/c1-4-31-25(32-5-2,33-6-3)17-15-13-11-9-7-8-10-12-14-16-18-26-21-23(29)22(28)20(19-27)34-24(21)30/h20-24,26-30H,4-19H2,1-3H3/t20-,21-,22-,23-,24?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol?
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol has a molecular weight of 493.68 g/mol, XLogP of 2.43, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol is sourced from PubChem (CID 150285176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).