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

C16H31NO6 — CID 3123175

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
SMILESCCCCCCCCOC1OC(CO)C(O)C(O)C1NC(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)
InChIKeyJXLKQDFJNOXCNT-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.31
Rot. Bonds10

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

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide (PubChem CID 3123175) has the molecular formula C16H31NO6 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
PubChem CID3123175
Molecular FormulaC16H31NO6
Molecular Weight333.43 g/mol
Exact Mass333.22
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
SMILESCCCCCCCCOC1OC(CO)C(O)C(O)C1NC(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)
InChIKeyJXLKQDFJNOXCNT-UHFFFAOYSA-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-acetyl-alpha-D-galactosamine
CID 84265
N-Acetyllactosamine
CID 439271
Alpha-Galactosylceramide
CID 2826713
alpha-D-N-Acetylmannosamine
CID 644170
N-Acetyl-D-Glucosamine
CID 439174
N-acetyl-beta-D-galactosamine
CID 440552
N-Acetyl-D-Mannosamine
CID 439281
2-(Acetylamino)-2-deoxy-beta-D-mannopyranose
CID 11096158
N-Acetyl-Hexosamine
CID 899
N-Acetyl-Alpha-D-Glucosamine
CID 82313
N-ACETYL-beta-D-GLUCOSAMINE
CID 24139
beta-D-Manp-(1->4)-beta-D-GlcpNAc
CID 70698368

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide (CID 3123175) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide is CCCCCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
The InChIKey is JXLKQDFJNOXCNT-UHFFFAOYSA-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).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide?
N-[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-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide is sourced from PubChem (CID 3123175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).