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

C15H15Cl2NO8S — CID 129368954

IUPACN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H15Cl2NO8S/c1-4(20)18-10-12(22)11(21)6(3-19)25-14(10)24-5-2-7-13(9(17)8(5)16)26-15(23)27-7/h2,6,10-12,14,19,21-22H,3H2,1H3,(H,18,20)/t6-,10-,11+,12-,14-/m0/s1
InChIKeyAXRUKOYBSKRHCP-DAOSYYDHSA-N
MW440.26 g/mol
LogP0.48
Rot. Bonds4

About 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

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 (PubChem CID 129368954) has the molecular formula C15H15Cl2NO8S and a molecular weight of 440.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID129368954
Molecular FormulaC15H15Cl2NO8S
Molecular Weight440.26 g/mol
Exact Mass438.99
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H15Cl2NO8S/c1-4(20)18-10-12(22)11(21)6(3-19)25-14(10)24-5-2-7-13(9(17)8(5)16)26-15(23)27-7/h2,6,10-12,14,19,21-22H,3H2,1H3,(H,18,20)/t6-,10-,11+,12-,14-/m0/s1
InChIKeyAXRUKOYBSKRHCP-DAOSYYDHSA-N
XLogP0.48
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 50.48
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,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 with MolForge

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Related Compounds

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-[(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-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
N-[(2S,3S,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435535
N-[(2S,3R,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435534
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
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is AXRUKOYBSKRHCP-DAOSYYDHSA-N. The full InChI is InChI=1S/C15H15Cl2NO8S/c1-4(20)18-10-12(22)11(21)6(3-19)25-14(10)24-5-2-7-13(9(17)8(5)16)26-15(23)27-7/h2,6,10-12,14,19,21-22H,3H2,1H3,(H,18,20)/t6-,10-,11+,12-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129368954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).