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

C14H27NO8S — CID 129107592

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCCOCCOCCS)OC(CO)C(O)C1O
InChIInChI=1S/C14H27NO8S/c1-9(17)15-11-13(19)12(18)10(8-16)23-14(11)22-5-4-20-2-3-21-6-7-24/h10-14,16,18-19,24H,2-8H2,1H3,(H,15,17)
InChIKeyNRXVNMATXGWHQD-UHFFFAOYSA-N
MW369.44 g/mol
LogP-2.09
Rot. Bonds11

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

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide (PubChem CID 129107592) has the molecular formula C14H27NO8S and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
PubChem CID129107592
Molecular FormulaC14H27NO8S
Molecular Weight369.44 g/mol
Exact Mass369.15
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCCOCCOCCS)OC(CO)C(O)C1O
InChIInChI=1S/C14H27NO8S/c1-9(17)15-11-13(19)12(18)10(8-16)23-14(11)22-5-4-20-2-3-21-6-7-24/h10-14,16,18-19,24H,2-8H2,1H3,(H,15,17)
InChIKeyNRXVNMATXGWHQD-UHFFFAOYSA-N
XLogP-2.09
TPSA126.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[(2R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156737513
N-[2-[2-[2-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123986037
3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 99719003
N-[(3S,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153461722
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 125033053
N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 99957977
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide (CID 129107592) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide is CC(=O)NC1C(OCCOCCOCCS)OC(CO)C(O)C1O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
The InChIKey is NRXVNMATXGWHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO8S/c1-9(17)15-11-13(19)12(18)10(8-16)23-14(11)22-5-4-20-2-3-21-6-7-24/h10-14,16,18-19,24H,2-8H2,1H3,(H,15,17).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide has a molecular weight of 369.44 g/mol, XLogP of -2.09, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 129107592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).