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

C28H40O7SSi — CID 12039248

IUPAC2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate
SMILESCC1(C)OC[C@H]([C@H]2OC[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CCOS(C)(=O)=O)O1
InChIInChI=1S/C28H40O7SSi/c1-27(2,3)37(21-13-9-7-10-14-21,22-15-11-8-12-16-22)35-24-19-31-26(25-20-32-28(4,5)34-25)23(24)17-18-33-36(6,29)30/h7-16,23-26H,17-20H2,1-6H3/t23-,24-,25+,26-/m0/s1
InChIKeyWJVQDLCBUCNWMT-SSUZURRFSA-N
MW548.77 g/mol
LogP3.46
Rot. Bonds9

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

2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate (PubChem CID 12039248) has the molecular formula C28H40O7SSi and a molecular weight of 548.77 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate
PubChem CID12039248
Molecular FormulaC28H40O7SSi
Molecular Weight548.77 g/mol
Exact Mass548.23
IUPAC Name2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate
SMILESCC1(C)OC[C@H]([C@H]2OC[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CCOS(C)(=O)=O)O1
InChIInChI=1S/C28H40O7SSi/c1-27(2,3)37(21-13-9-7-10-14-21,22-15-11-8-12-16-22)35-24-19-31-26(25-20-32-28(4,5)34-25)23(24)17-18-33-36(6,29)30/h7-16,23-26H,17-20H2,1-6H3/t23-,24-,25+,26-/m0/s1
InChIKeyWJVQDLCBUCNWMT-SSUZURRFSA-N
XLogP3.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate (CID 12039248) is 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate is CC1(C)OC[C@H]([C@H]2OC[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CCOS(C)(=O)=O)O1.
What is the InChIKey of 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate?
The InChIKey is WJVQDLCBUCNWMT-SSUZURRFSA-N. The full InChI is InChI=1S/C28H40O7SSi/c1-27(2,3)37(21-13-9-7-10-14-21,22-15-11-8-12-16-22)35-24-19-31-26(25-20-32-28(4,5)34-25)23(24)17-18-33-36(6,29)30/h7-16,23-26H,17-20H2,1-6H3/t23-,24-,25+,26-/m0/s1.
What are the key properties of 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate?
2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate has a molecular weight of 548.77 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 12039248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).