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

C17H21NO8S — CID 129408744

IUPACN-[(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
SMILESCC(=O)N[C@H]1[C@@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C17H21NO8S/c1-6-7(2)15-11(27-17(23)26-15)4-9(6)24-16-12(18-8(3)20)14(22)13(21)10(5-19)25-16/h4,10,12-14,16,19,21-22H,5H2,1-3H3,(H,18,20)/t10-,12-,13+,14+,16+/m1/s1
InChIKeyAUEVUAPYHDXNFK-TZHJVIJJSA-N
MW399.42 g/mol
LogP-0.21
Rot. Bonds4

About 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

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 (PubChem CID 129408744) has the molecular formula C17H21NO8S and a molecular weight of 399.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID129408744
Molecular FormulaC17H21NO8S
Molecular Weight399.42 g/mol
Exact Mass399.10
IUPAC NameN-[(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
SMILESCC(=O)N[C@H]1[C@@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C17H21NO8S/c1-6-7(2)15-11(27-17(23)26-15)4-9(6)24-16-12(18-8(3)20)14(22)13(21)10(5-19)25-16/h4,10,12-14,16,19,21-22H,5H2,1-3H3,(H,18,20)/t10-,12-,13+,14+,16+/m1/s1
InChIKeyAUEVUAPYHDXNFK-TZHJVIJJSA-N
XLogP-0.21
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide
CID 124748809
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide
CID 24859045
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 57309626
N-[(2S,3R,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435534
N-[(2S,3S,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435535
methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368922
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1[C@@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is AUEVUAPYHDXNFK-TZHJVIJJSA-N. The full InChI is InChI=1S/C17H21NO8S/c1-6-7(2)15-11(27-17(23)26-15)4-9(6)24-16-12(18-8(3)20)14(22)13(21)10(5-19)25-16/h4,10,12-14,16,19,21-22H,5H2,1-3H3,(H,18,20)/t10-,12-,13+,14+,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 399.42 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129408744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).