[(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane

C41H58O7SSi2 — CID 10963724

IUPAC[(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane
SMILESCc1ccc(S(=O)(=O)[C@@]2(C[C@H]3O[C@H]4CCCO[C@@H]4CC[C@]3(C)O[Si](C)(C)C)O[C@@]2(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C41H58O7SSi2/c1-31-22-24-32(25-23-31)49(42,43)41(29-37-39(5,48-50(7,8)9)27-26-35-36(46-37)21-16-28-44-35)40(6,47-41)30-45-51(38(2,3)4,33-17-12-10-13-18-33)34-19-14-11-15-20-34/h10-15,17-20,22-25,35-37H,16,21,26-30H2,1-9H3/t35-,36+,37-,39+,40+,41-/m1/s1
InChIKeyMKCZNMPCTFHNCJ-DSQWVPKBSA-N
MW751.15 g/mol
LogP7.56
Rot. Bonds11

About [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane

[(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane (PubChem CID 10963724) has the molecular formula C41H58O7SSi2 and a molecular weight of 751.15 g/mol. Its IUPAC name is [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane
PubChem CID10963724
Molecular FormulaC41H58O7SSi2
Molecular Weight751.15 g/mol
Exact Mass750.34
IUPAC Name[(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane
SMILESCc1ccc(S(=O)(=O)[C@@]2(C[C@H]3O[C@H]4CCCO[C@@H]4CC[C@]3(C)O[Si](C)(C)C)O[C@@]2(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C41H58O7SSi2/c1-31-22-24-32(25-23-31)49(42,43)41(29-37-39(5,48-50(7,8)9)27-26-35-36(46-37)21-16-28-44-35)40(6,47-41)30-45-51(38(2,3)4,33-17-12-10-13-18-33)34-19-14-11-15-20-34/h10-15,17-20,22-25,35-37H,16,21,26-30H2,1-9H3/t35-,36+,37-,39+,40+,41-/m1/s1
InChIKeyMKCZNMPCTFHNCJ-DSQWVPKBSA-N
XLogP7.56
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.15
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane with MolForge

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Related Compounds

tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
[(2S,3R)-3-(benzenesulfonyl)-3-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11735083
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
tert-butyl-[[(1R,3S,5R,6S,8R,11S,13R,15S,16R,18S)-5-[tert-butyl(dimethyl)silyl]oxy-3,16-dimethyl-6-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]-dimethylsilane
CID 134955100
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S,5S,6R)-3,5,6-trimethyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955102
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955124
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 135074145
[(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate
CID 132933338
[(2R,3R)-3-(benzenesulfonyl)-3-(3-phenylpropyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10433715
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
CID 10626812
tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tributoxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]silane
CID 173668281

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane?
The IUPAC name of [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane (CID 10963724) is [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane.
What is the SMILES notation for [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane?
The canonical SMILES for [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane is Cc1ccc(S(=O)(=O)[C@@]2(C[C@H]3O[C@H]4CCCO[C@@H]4CC[C@]3(C)O[Si](C)(C)C)O[C@@]2(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane?
The InChIKey is MKCZNMPCTFHNCJ-DSQWVPKBSA-N. The full InChI is InChI=1S/C41H58O7SSi2/c1-31-22-24-32(25-23-31)49(42,43)41(29-37-39(5,48-50(7,8)9)27-26-35-36(46-37)21-16-28-44-35)40(6,47-41)30-45-51(38(2,3)4,33-17-12-10-13-18-33)34-19-14-11-15-20-34/h10-15,17-20,22-25,35-37H,16,21,26-30H2,1-9H3/t35-,36+,37-,39+,40+,41-/m1/s1.
What are the key properties of [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane?
[(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane has a molecular weight of 751.15 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7S,9aR)-6-[[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-7-methyl-2,3,4,4a,6,8,9,9a-octahydropyrano[3,2-b]oxepin-7-yl]oxy-trimethylsilane is sourced from PubChem (CID 10963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).