methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate

C23H30F5NO12S — CID 24811952

IUPACmethyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@@H](OC(C)=O)[C@@H](CSCC(F)(F)C(F)(F)F)OC(C)=O)O1
InChIInChI=1S/C23H30F5NO12S/c1-10(30)29-17-15(37-11(2)31)7-21(20(35)36-6,40-14(5)34)41-19(17)18(39-13(4)33)16(38-12(3)32)8-42-9-22(24,25)23(26,27)28/h15-19H,7-9H2,1-6H3,(H,29,30)/t15-,16+,17+,18-,19?,21-/m0/s1
InChIKeyNTAVZMWJBPOCLC-BGLRWRKUSA-N
MW639.54 g/mol
LogP1.44
Rot. Bonds12

About methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate

methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate (PubChem CID 24811952) has the molecular formula C23H30F5NO12S and a molecular weight of 639.54 g/mol. Its IUPAC name is methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate
PubChem CID24811952
Molecular FormulaC23H30F5NO12S
Molecular Weight639.54 g/mol
Exact Mass639.14
IUPAC Namemethyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@@H](OC(C)=O)[C@@H](CSCC(F)(F)C(F)(F)F)OC(C)=O)O1
InChIInChI=1S/C23H30F5NO12S/c1-10(30)29-17-15(37-11(2)31)7-21(20(35)36-6,40-14(5)34)41-19(17)18(39-13(4)33)16(38-12(3)32)8-42-9-22(24,25)23(26,27)28/h15-19H,7-9H2,1-6H3,(H,29,30)/t15-,16+,17+,18-,19?,21-/m0/s1
InChIKeyNTAVZMWJBPOCLC-BGLRWRKUSA-N
XLogP1.44
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate (CID 24811952) is methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate is COC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@@H](OC(C)=O)[C@@H](CSCC(F)(F)C(F)(F)F)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate?
The InChIKey is NTAVZMWJBPOCLC-BGLRWRKUSA-N. The full InChI is InChI=1S/C23H30F5NO12S/c1-10(30)29-17-15(37-11(2)31)7-21(20(35)36-6,40-14(5)34)41-19(17)18(39-13(4)33)16(38-12(3)32)8-42-9-22(24,25)23(26,27)28/h15-19H,7-9H2,1-6H3,(H,29,30)/t15-,16+,17+,18-,19?,21-/m0/s1.
What are the key properties of methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate?
methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate has a molecular weight of 639.54 g/mol, XLogP of 1.44, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate is sourced from PubChem (CID 24811952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).