[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate

C22H27NO10S — CID 142590122

IUPAC[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(OS(C)(=O)=O)cc1-c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C22H27NO10S/c1-12(25)23-19-21(27)20(26)18(11-24)32-22(19)31-17-7-5-4-6-14(17)15-10-13(33-34(3,28)29)8-9-16(15)30-2/h4-10,18-22,24,26-27H,11H2,1-3H3,(H,23,25)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyLSOURCKRNUBXMA-QMCAAQAGSA-N
MW497.52 g/mol
LogP0.02
Rot. Bonds8

About [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate

[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate (PubChem CID 142590122) has the molecular formula C22H27NO10S and a molecular weight of 497.52 g/mol. Its IUPAC name is [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate
PubChem CID142590122
Molecular FormulaC22H27NO10S
Molecular Weight497.52 g/mol
Exact Mass497.14
IUPAC Name[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(OS(C)(=O)=O)cc1-c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C22H27NO10S/c1-12(25)23-19-21(27)20(26)18(11-24)32-22(19)31-17-7-5-4-6-14(17)15-10-13(33-34(3,28)29)8-9-16(15)30-2/h4-10,18-22,24,26-27H,11H2,1-3H3,(H,23,25)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyLSOURCKRNUBXMA-QMCAAQAGSA-N
XLogP0.02
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate with MolForge

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
CID 142590361
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
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
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate?
The IUPAC name of [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate (CID 142590122) is [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate?
The canonical SMILES for [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate is COc1ccc(OS(C)(=O)=O)cc1-c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate?
The InChIKey is LSOURCKRNUBXMA-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H27NO10S/c1-12(25)23-19-21(27)20(26)18(11-24)32-22(19)31-17-7-5-4-6-14(17)15-10-13(33-34(3,28)29)8-9-16(15)30-2/h4-10,18-22,24,26-27H,11H2,1-3H3,(H,23,25)/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate?
[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate has a molecular weight of 497.52 g/mol, XLogP of 0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 142590122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).