[(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate

C32H37F3O7S2Si — CID 58654883

IUPAC[(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C32H37F3O7S2Si/c1-22-27(41-29(36)23-15-9-6-10-16-23)28(42-44(37,38)32(33,34)35)26(40-30(22)43-5)21-39-45(31(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26-28,30H,21H2,1-5H3/t22?,26?,27-,28+,30+/m1/s1
InChIKeyZOAOEKLIKVZCQO-ZWBVMAHASA-N
MW682.86 g/mol
LogP5.75
Rot. Bonds10

About [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate

[(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate (PubChem CID 58654883) has the molecular formula C32H37F3O7S2Si and a molecular weight of 682.86 g/mol. Its IUPAC name is [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate
PubChem CID58654883
Molecular FormulaC32H37F3O7S2Si
Molecular Weight682.86 g/mol
Exact Mass682.17
IUPAC Name[(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C32H37F3O7S2Si/c1-22-27(41-29(36)23-15-9-6-10-16-23)28(42-44(37,38)32(33,34)35)26(40-30(22)43-5)21-39-45(31(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26-28,30H,21H2,1-5H3/t22?,26?,27-,28+,30+/m1/s1
InChIKeyZOAOEKLIKVZCQO-ZWBVMAHASA-N
XLogP5.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
(2R,3R,4S,5R)-2-((benzoyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-3,4,5-triyltribenzoate
CID 156044942
[3,5-Dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 45480720
[(3S,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate
CID 88979148
Benzylsulfanylmethylbenzene;toluene;(2,3,3-trifluoro-3-methoxysulfonylpropyl) benzoate
CID 145654300
3-Benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium
CID 159310528
Dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-(4-methylbenzoyl)oxypropane-1-sulfonate
CID 160098390
[(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate
CID 134842683
Bz(-2)[Bz(-3)][Bz(-4)][TBDPS(-6)]Hex-SEt
CID 135009031
[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
CID 135032364
[(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate
CID 135036253
Methyl 2-O-benzyl-3,4-O-dibenzoyl-1-thio-beta-L-fucopyranoside
CID 139068317

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate?
The IUPAC name of [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate (CID 58654883) is [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate.
What is the SMILES notation for [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate?
The canonical SMILES for [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate is CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C1C.
What is the InChIKey of [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate?
The InChIKey is ZOAOEKLIKVZCQO-ZWBVMAHASA-N. The full InChI is InChI=1S/C32H37F3O7S2Si/c1-22-27(41-29(36)23-15-9-6-10-16-23)28(42-44(37,38)32(33,34)35)26(40-30(22)43-5)21-39-45(31(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26-28,30H,21H2,1-5H3/t22?,26?,27-,28+,30+/m1/s1.
What are the key properties of [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate?
[(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate has a molecular weight of 682.86 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-4-yl] benzoate is sourced from PubChem (CID 58654883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).