[(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate

C22H29NO9S2 — CID 134884188

IUPAC[(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate
SMILESCO[C@H]1O[C@H]([C@@H](CNS(=O)(=O)c2ccc(C)cc2)OS(C)(=O)=O)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H29NO9S2/c1-15-9-11-17(12-10-15)34(27,28)23-13-18(32-33(3,25)26)20-21(19(24)22(29-2)31-20)30-14-16-7-5-4-6-8-16/h4-12,18-24H,13-14H2,1-3H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyUCCGVZNUXOCTQK-LMYCIYFBSA-N
MW515.61 g/mol
LogP0.94
Rot. Bonds11

About [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate

[(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate (PubChem CID 134884188) has the molecular formula C22H29NO9S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate
PubChem CID134884188
Molecular FormulaC22H29NO9S2
Molecular Weight515.61 g/mol
Exact Mass515.13
IUPAC Name[(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate
SMILESCO[C@H]1O[C@H]([C@@H](CNS(=O)(=O)c2ccc(C)cc2)OS(C)(=O)=O)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H29NO9S2/c1-15-9-11-17(12-10-15)34(27,28)23-13-18(32-33(3,25)26)20-21(19(24)22(29-2)31-20)30-14-16-7-5-4-6-8-16/h4-12,18-24H,13-14H2,1-3H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyUCCGVZNUXOCTQK-LMYCIYFBSA-N
XLogP0.94
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate 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 [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate (CID 134884188) is [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate is CO[C@H]1O[C@H]([C@@H](CNS(=O)(=O)c2ccc(C)cc2)OS(C)(=O)=O)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate?
The InChIKey is UCCGVZNUXOCTQK-LMYCIYFBSA-N. The full InChI is InChI=1S/C22H29NO9S2/c1-15-9-11-17(12-10-15)34(27,28)23-13-18(32-33(3,25)26)20-21(19(24)22(29-2)31-20)30-14-16-7-5-4-6-8-16/h4-12,18-24H,13-14H2,1-3H3/t18-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate?
[(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate has a molecular weight of 515.61 g/mol, XLogP of 0.94, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4R,5S)-4-hydroxy-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(4-methylphenyl)sulfonylamino]ethyl] methanesulfonate is sourced from PubChem (CID 134884188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).