methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate

C24H31NO11S — CID 100988212

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H31NO11S/c1-13(26)25-20-18(34-15(3)28)11-24(23(31)32-5,37-17-9-7-6-8-10-17)36-22(20)21(30)19(35-16(4)29)12-33-14(2)27/h6-10,18-22,30H,11-12H2,1-5H3,(H,25,26)/t18-,19+,20+,21+,22+,24+/m0/s1
InChIKeyPUCFKPSLJQRFIO-KZXFCMPVSA-N
MW541.58 g/mol
LogP0.73
Rot. Bonds10

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 100988212) has the molecular formula C24H31NO11S and a molecular weight of 541.58 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
PubChem CID100988212
Molecular FormulaC24H31NO11S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H31NO11S/c1-13(26)25-20-18(34-15(3)28)11-24(23(31)32-5,37-17-9-7-6-8-10-17)36-22(20)21(30)19(35-16(4)29)12-33-14(2)27/h6-10,18-22,30H,11-12H2,1-5H3,(H,25,26)/t18-,19+,20+,21+,22+,24+/m0/s1
InChIKeyPUCFKPSLJQRFIO-KZXFCMPVSA-N
XLogP0.73
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101171937
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate
CID 14505088
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzyldisulfanyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 132603620
methyl (2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11467742
methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
CID 101180163
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2S,5R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 89196166
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10722214
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11082544

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate (CID 100988212) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is PUCFKPSLJQRFIO-KZXFCMPVSA-N. The full InChI is InChI=1S/C24H31NO11S/c1-13(26)25-20-18(34-15(3)28)11-24(23(31)32-5,37-17-9-7-6-8-10-17)36-22(20)21(30)19(35-16(4)29)12-33-14(2)27/h6-10,18-22,30H,11-12H2,1-5H3,(H,25,26)/t18-,19+,20+,21+,22+,24+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 541.58 g/mol, XLogP of 0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 100988212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).