methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate

C23H36O6SSi — CID 140807459

IUPACmethyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C23H36O6SSi/c1-7-31(8-2,9-3)29-21-17(4)20(28-22(18(21)5)23(24)27-6)15-16-30(25,26)19-13-11-10-12-14-19/h10-18,20-22H,7-9H2,1-6H3/b16-15+/t17-,18-,20+,21-,22+/m1/s1
InChIKeyMIENEKSRGRYLKM-OSPHERGGSA-N
MW468.69 g/mol
LogP4.58
Rot. Bonds9

About methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate (PubChem CID 140807459) has the molecular formula C23H36O6SSi and a molecular weight of 468.69 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
PubChem CID140807459
Molecular FormulaC23H36O6SSi
Molecular Weight468.69 g/mol
Exact Mass468.20
IUPAC Namemethyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C23H36O6SSi/c1-7-31(8-2,9-3)29-21-17(4)20(28-22(18(21)5)23(24)27-6)15-16-30(25,26)19-13-11-10-12-14-19/h10-18,20-22H,7-9H2,1-6H3/b16-15+/t17-,18-,20+,21-,22+/m1/s1
InChIKeyMIENEKSRGRYLKM-OSPHERGGSA-N
XLogP4.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate (CID 140807459) is methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
The InChIKey is MIENEKSRGRYLKM-OSPHERGGSA-N. The full InChI is InChI=1S/C23H36O6SSi/c1-7-31(8-2,9-3)29-21-17(4)20(28-22(18(21)5)23(24)27-6)15-16-30(25,26)19-13-11-10-12-14-19/h10-18,20-22H,7-9H2,1-6H3/b16-15+/t17-,18-,20+,21-,22+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate has a molecular weight of 468.69 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate is sourced from PubChem (CID 140807459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).