[(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C31H46O11S2Si — CID 18643693

IUPAC[(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](OS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C31H46O11S2Si/c1-29(2,3)45(22-16-12-10-13-17-22,23-18-14-11-15-19-23)37-21-25-27(41-31(6,7)39-25)28(42-44(9,34)35)26-24(20-36-43(8,32)33)38-30(4,5)40-26/h10-19,24-28H,20-21H2,1-9H3/t24-,25-,26-,27+,28+/m0/s1
InChIKeyMGCZSUPVGRKVKS-APNLASKRSA-N
MW686.92 g/mol
LogP2.92
Rot. Bonds12

About [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 18643693) has the molecular formula C31H46O11S2Si and a molecular weight of 686.92 g/mol. Its IUPAC name is [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID18643693
Molecular FormulaC31H46O11S2Si
Molecular Weight686.92 g/mol
Exact Mass686.23
IUPAC Name[(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](OS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C31H46O11S2Si/c1-29(2,3)45(22-16-12-10-13-17-22,23-18-14-11-15-19-23)37-21-25-27(41-31(6,7)39-25)28(42-44(9,34)35)26-24(20-36-43(8,32)33)38-30(4,5)40-26/h10-19,24-28H,20-21H2,1-9H3/t24-,25-,26-,27+,28+/m0/s1
InChIKeyMGCZSUPVGRKVKS-APNLASKRSA-N
XLogP2.92
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 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 [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 18643693) is [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)O[C@H]([C@@H](OS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is MGCZSUPVGRKVKS-APNLASKRSA-N. The full InChI is InChI=1S/C31H46O11S2Si/c1-29(2,3)45(22-16-12-10-13-17-22,23-18-14-11-15-19-23)37-21-25-27(41-31(6,7)39-25)28(42-44(9,34)35)26-24(20-36-43(8,32)33)38-30(4,5)40-26/h10-19,24-28H,20-21H2,1-9H3/t24-,25-,26-,27+,28+/m0/s1.
What are the key properties of [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 686.92 g/mol, XLogP of 2.92, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(S)-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfonyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 18643693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).