[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate

C25H36O10S2Si — CID 11767101

IUPAC[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C25H36O10S2Si/c1-25(2,3)38(18-13-9-7-10-14-18,19-15-11-8-12-16-19)32-17-20-21(26)22(34-36(5,27)28)23(24(31-4)33-20)35-37(6,29)30/h7-16,20-24,26H,17H2,1-6H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyGXSNATPYHOXIQH-SJSRKZJXSA-N
MW588.77 g/mol
LogP0.98
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate

[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate (PubChem CID 11767101) has the molecular formula C25H36O10S2Si and a molecular weight of 588.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate
PubChem CID11767101
Molecular FormulaC25H36O10S2Si
Molecular Weight588.77 g/mol
Exact Mass588.15
IUPAC Name[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C25H36O10S2Si/c1-25(2,3)38(18-13-9-7-10-14-18,19-15-11-8-12-16-19)32-17-20-21(26)22(34-36(5,27)28)23(24(31-4)33-20)35-37(6,29)30/h7-16,20-24,26H,17H2,1-6H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyGXSNATPYHOXIQH-SJSRKZJXSA-N
XLogP0.98
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate (CID 11767101) is [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate?
The InChIKey is GXSNATPYHOXIQH-SJSRKZJXSA-N. The full InChI is InChI=1S/C25H36O10S2Si/c1-25(2,3)38(18-13-9-7-10-14-18,19-15-11-8-12-16-19)32-17-20-21(26)22(34-36(5,27)28)23(24(31-4)33-20)35-37(6,29)30/h7-16,20-24,26H,17H2,1-6H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate?
[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate has a molecular weight of 588.77 g/mol, XLogP of 0.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate is sourced from PubChem (CID 11767101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).