[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate

C29H31NO11S — CID 11422051

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H31NO11S/c1-17-10-13-23(14-11-17)42(35,36)30-24-9-7-6-8-22(24)12-15-25-27(38-19(3)32)29(40-21(5)34)28(39-20(4)33)26(41-25)16-37-18(2)31/h6-11,13-14,25-30H,16H2,1-5H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyHMCJOVFWDDGLOX-HWVUQVAQSA-N
MW601.63 g/mol
LogP2.27
Rot. Bonds8

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate (PubChem CID 11422051) has the molecular formula C29H31NO11S and a molecular weight of 601.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate
PubChem CID11422051
Molecular FormulaC29H31NO11S
Molecular Weight601.63 g/mol
Exact Mass601.16
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H31NO11S/c1-17-10-13-23(14-11-17)42(35,36)30-24-9-7-6-8-22(24)12-15-25-27(38-19(3)32)29(40-21(5)34)28(39-20(4)33)26(41-25)16-37-18(2)31/h6-11,13-14,25-30H,16H2,1-5H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyHMCJOVFWDDGLOX-HWVUQVAQSA-N
XLogP2.27
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712464
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate
CID 11050002
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate
CID 10793879
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate
CID 100987413
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102401812

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate (CID 11422051) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate?
The InChIKey is HMCJOVFWDDGLOX-HWVUQVAQSA-N. The full InChI is InChI=1S/C29H31NO11S/c1-17-10-13-23(14-11-17)42(35,36)30-24-9-7-6-8-22(24)12-15-25-27(38-19(3)32)29(40-21(5)34)28(39-20(4)33)26(41-25)16-37-18(2)31/h6-11,13-14,25-30H,16H2,1-5H3/t25-,26-,27-,28-,29-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate has a molecular weight of 601.63 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11422051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).