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

C16H31NO6 — CID 125463198

IUPACN-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
SMILESCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyJXLKQDFJNOXCNT-QXKUPLGCSA-N
MW333.43 g/mol
LogP0.31
Rot. Bonds10

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

N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide (PubChem CID 125463198) has the molecular formula C16H31NO6 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
PubChem CID125463198
Molecular FormulaC16H31NO6
Molecular Weight333.43 g/mol
Exact Mass333.22
IUPAC NameN-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
SMILESCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyJXLKQDFJNOXCNT-QXKUPLGCSA-N
XLogP0.31
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 102010240
N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 163304490
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,3S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124914572
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10768639

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide (CID 125463198) is N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide is CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
The InChIKey is JXLKQDFJNOXCNT-QXKUPLGCSA-N. The full InChI is InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide has a molecular weight of 333.43 g/mol, XLogP of 0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide is sourced from PubChem (CID 125463198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).