N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide

C13H25NO6 — CID 150363808

IUPACN-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
SMILESCCCCCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H25NO6/c1-3-4-5-6-13(19)12(14-8(2)16)11(18)10(17)9(7-15)20-13/h9-12,15,17-19H,3-7H2,1-2H3,(H,14,16)/t9-,10-,11+,12-,13?/m1/s1
InChIKeyGWGQAKGRNBKDDJ-HENWMNBSSA-N
MW291.34 g/mol
LogP-1.13
Rot. Bonds6

About N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide (PubChem CID 150363808) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
PubChem CID150363808
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC NameN-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
SMILESCCCCCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H25NO6/c1-3-4-5-6-13(19)12(14-8(2)16)11(18)10(17)9(7-15)20-13/h9-12,15,17-19H,3-7H2,1-2H3,(H,14,16)/t9-,10-,11+,12-,13?/m1/s1
InChIKeyGWGQAKGRNBKDDJ-HENWMNBSSA-N
XLogP-1.13
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4R,5S,6R)-2-(2-aminoethyl)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 140848374
N-[(3R,4R,5S,6R)-2-(2-aminoethyl)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 140570707
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
CID 70149269
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
CID 91406796
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-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 164687722
(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol
CID 151026120

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide (CID 150363808) is N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide is CCCCCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide?
The InChIKey is GWGQAKGRNBKDDJ-HENWMNBSSA-N. The full InChI is InChI=1S/C13H25NO6/c1-3-4-5-6-13(19)12(14-8(2)16)11(18)10(17)9(7-15)20-13/h9-12,15,17-19H,3-7H2,1-2H3,(H,14,16)/t9-,10-,11+,12-,13?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide has a molecular weight of 291.34 g/mol, XLogP of -1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide is sourced from PubChem (CID 150363808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).