[(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C27H40O9S2Si — CID 11093231

IUPAC[(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)OC[C@](COS(C)(=O)=O)(C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C27H40O9S2Si/c1-25(2,3)39(23-14-10-8-11-15-23,24-16-12-9-13-17-24)34-19-22(35-38(7,30)31)18-27(21-33-37(6,28)29)20-32-26(4,5)36-27/h8-17,22H,18-21H2,1-7H3/t22-,27-/m0/s1
InChIKeyCHPDVEDQAQLDBA-CUNXSJBXSA-N
MW600.83 g/mol
LogP2.80
Rot. Bonds12

About [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 11093231) has the molecular formula C27H40O9S2Si and a molecular weight of 600.83 g/mol. Its IUPAC name is [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID11093231
Molecular FormulaC27H40O9S2Si
Molecular Weight600.83 g/mol
Exact Mass600.19
IUPAC Name[(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)OC[C@](COS(C)(=O)=O)(C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C27H40O9S2Si/c1-25(2,3)39(23-14-10-8-11-15-23,24-16-12-9-13-17-24)34-19-22(35-38(7,30)31)18-27(21-33-37(6,28)29)20-32-26(4,5)36-27/h8-17,22H,18-21H2,1-7H3/t22-,27-/m0/s1
InChIKeyCHPDVEDQAQLDBA-CUNXSJBXSA-N
XLogP2.80
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 11093231) is [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)OC[C@](COS(C)(=O)=O)(C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1.
What is the InChIKey of [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is CHPDVEDQAQLDBA-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H40O9S2Si/c1-25(2,3)39(23-14-10-8-11-15-23,24-16-12-9-13-17-24)34-19-22(35-38(7,30)31)18-27(21-33-37(6,28)29)20-32-26(4,5)36-27/h8-17,22H,18-21H2,1-7H3/t22-,27-/m0/s1.
What are the key properties of [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 600.83 g/mol, XLogP of 2.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 11093231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).