[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate

C13H23NO6S — CID 58183812

IUPAC[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate
SMILESCCCC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O
InChIInChI=1S/C13H23NO6S/c1-3-4-8-11(14-7(2)16)13(20-10(17)6-21)12(18)9(5-15)19-8/h8-9,11-13,15,18,21H,3-6H2,1-2H3,(H,14,16)
InChIKeyBHOSWNBKIYCUAU-UHFFFAOYSA-N
MW321.40 g/mol
LogP-0.75
Rot. Bonds6

About [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate

[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate (PubChem CID 58183812) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate.

Molecular Properties

Compound Name[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate
PubChem CID58183812
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate
SMILESCCCC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O
InChIInChI=1S/C13H23NO6S/c1-3-4-8-11(14-7(2)16)13(20-10(17)6-21)12(18)9(5-15)19-8/h8-9,11-13,15,18,21H,3-6H2,1-2H3,(H,14,16)
InChIKeyBHOSWNBKIYCUAU-UHFFFAOYSA-N
XLogP-0.75
TPSA105.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)
CID 159444654
tris([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)
CID 159990360
[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
CID 67370595
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
N-[2-ethyl-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 134482955
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 90277174
N-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 118532689
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate
CID 175785558
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 20760803
N-[(3R,4R,5R,6R)-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138493410

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate?
The IUPAC name of [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate (CID 58183812) is [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate.
What is the SMILES notation for [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate?
The canonical SMILES for [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate is CCCC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O.
What is the InChIKey of [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate?
The InChIKey is BHOSWNBKIYCUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-3-4-8-11(14-7(2)16)13(20-10(17)6-21)12(18)9(5-15)19-8/h8-9,11-13,15,18,21H,3-6H2,1-2H3,(H,14,16).
What are the key properties of [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate?
[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate has a molecular weight of 321.40 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate is sourced from PubChem (CID 58183812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).