[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate

C40H46O10SSi — CID 23516185

IUPAC[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)OC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C40H46O10SSi/c1-29-22-24-33(25-23-29)51(43,44)46-27-40(28-47-52(39(4,5)6,34-18-12-8-13-19-34)35-20-14-9-15-21-35)37(45-26-32-16-10-7-11-17-32)36(48-30(2)41)38(50-40)49-31(3)42/h7-25,36-38H,26-28H2,1-6H3
InChIKeySEIHLFKFMDMLQX-UHFFFAOYSA-N
MW746.95 g/mol
LogP5.45
Rot. Bonds14

About [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate

[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 23516185) has the molecular formula C40H46O10SSi and a molecular weight of 746.95 g/mol. Its IUPAC name is [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID23516185
Molecular FormulaC40H46O10SSi
Molecular Weight746.95 g/mol
Exact Mass746.26
IUPAC Name[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)OC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C40H46O10SSi/c1-29-22-24-33(25-23-29)51(43,44)46-27-40(28-47-52(39(4,5)6,34-18-12-8-13-19-34)35-20-14-9-15-21-35)37(45-26-32-16-10-7-11-17-32)36(48-30(2)41)38(50-40)49-31(3)42/h7-25,36-38H,26-28H2,1-6H3
InChIKeySEIHLFKFMDMLQX-UHFFFAOYSA-N
XLogP5.45
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 55.45
H-Bond Donors ≤ 50
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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Related Compounds

[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 59269923
[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate
CID 91312044
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 101035848
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101162585

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate (CID 23516185) is [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)OC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C(OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is SEIHLFKFMDMLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O10SSi/c1-29-22-24-33(25-23-29)51(43,44)46-27-40(28-47-52(39(4,5)6,34-18-12-8-13-19-34)35-20-14-9-15-21-35)37(45-26-32-16-10-7-11-17-32)36(48-30(2)41)38(50-40)49-31(3)42/h7-25,36-38H,26-28H2,1-6H3.
What are the key properties of [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 746.95 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 23516185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).