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

C24H30FNO11S — CID 11827826

IUPACmethyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(F)O[C@@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H30FNO11S/c1-12(27)26-18-20(19(35-14(3)29)17(31)11-34-13(2)28)37-24(25,23(32)33-5)22(21(18)36-15(4)30)38-16-9-7-6-8-10-16/h6-10,17-22,31H,11H2,1-5H3,(H,26,27)/t17-,18+,19-,20-,21-,22+,24-/m1/s1
InChIKeyIYZVWMVGHSQTKT-HICUXHHKSA-N
MW559.57 g/mol
LogP0.68
Rot. Bonds10

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

methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate (PubChem CID 11827826) has the molecular formula C24H30FNO11S and a molecular weight of 559.57 g/mol. Its IUPAC name is methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate
PubChem CID11827826
Molecular FormulaC24H30FNO11S
Molecular Weight559.57 g/mol
Exact Mass559.15
IUPAC Namemethyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(F)O[C@@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H30FNO11S/c1-12(27)26-18-20(19(35-14(3)29)17(31)11-34-13(2)28)37-24(25,23(32)33-5)22(21(18)36-15(4)30)38-16-9-7-6-8-10-16/h6-10,17-22,31H,11H2,1-5H3,(H,26,27)/t17-,18+,19-,20-,21-,22+,24-/m1/s1
InChIKeyIYZVWMVGHSQTKT-HICUXHHKSA-N
XLogP0.68
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate (CID 11827826) is methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(F)O[C@@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate?
The InChIKey is IYZVWMVGHSQTKT-HICUXHHKSA-N. The full InChI is InChI=1S/C24H30FNO11S/c1-12(27)26-18-20(19(35-14(3)29)17(31)11-34-13(2)28)37-24(25,23(32)33-5)22(21(18)36-15(4)30)38-16-9-7-6-8-10-16/h6-10,17-22,31H,11H2,1-5H3,(H,26,27)/t17-,18+,19-,20-,21-,22+,24-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate?
methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate has a molecular weight of 559.57 g/mol, XLogP of 0.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 11827826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).