N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide

C15H17NO8S — CID 124748809

IUPACN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17NO8S/c1-6(18)16-11-13(20)12(19)9(5-17)23-14(11)22-7-2-3-8-10(4-7)25-15(21)24-8/h2-4,9,11-14,17,19-20H,5H2,1H3,(H,16,18)/t9-,11+,12-,13-,14-/m1/s1
InChIKeyZRBWAQDAEXPMLS-RHZHCTOVSA-N
MW371.37 g/mol
LogP-0.82
Rot. Bonds4

About N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide (PubChem CID 124748809) has the molecular formula C15H17NO8S and a molecular weight of 371.37 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide
PubChem CID124748809
Molecular FormulaC15H17NO8S
Molecular Weight371.37 g/mol
Exact Mass371.07
IUPAC NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17NO8S/c1-6(18)16-11-13(20)12(19)9(5-17)23-14(11)22-7-2-3-8-10(4-7)25-15(21)24-8/h2-4,9,11-14,17,19-20H,5H2,1H3,(H,16,18)/t9-,11+,12-,13-,14-/m1/s1
InChIKeyZRBWAQDAEXPMLS-RHZHCTOVSA-N
XLogP-0.82
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide
CID 129368934
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2R,3S,4S,5S,6S)-2-[(6,7-dichloro-2-oxo-1,3-benzoxathiol-5-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129368954
N-[(2R,3R,4S,5R,6R)-2-[(6,7-dimethyl-2-oxo-1,3-benzoxathiol-5-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129408744
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 94826479

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide (CID 124748809) is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide?
The InChIKey is ZRBWAQDAEXPMLS-RHZHCTOVSA-N. The full InChI is InChI=1S/C15H17NO8S/c1-6(18)16-11-13(20)12(19)9(5-17)23-14(11)22-7-2-3-8-10(4-7)25-15(21)24-8/h2-4,9,11-14,17,19-20H,5H2,1H3,(H,16,18)/t9-,11+,12-,13-,14-/m1/s1.
What are the key properties of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide?
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide has a molecular weight of 371.37 g/mol, XLogP of -0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide is sourced from PubChem (CID 124748809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).