[(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane

C40H56O7SSi2 — CID 11072647

IUPAC[(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2OCCC[C@@H]2O[C@@H]1C[C@]1(S(=O)(=O)c2ccccc2)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H56O7SSi2/c1-38(2,3)49(7,8)47-35-27-34-33(25-18-26-43-34)45-36(35)28-40(48(41,42)30-19-12-9-13-20-30)37(46-40)29-44-50(39(4,5)6,31-21-14-10-15-22-31)32-23-16-11-17-24-32/h9-17,19-24,33-37H,18,25-29H2,1-8H3/t33-,34+,35-,36+,37-,40+/m0/s1
InChIKeyDFSOQYZMPWADHN-FFVYSUNZSA-N
MW737.12 g/mol
LogP7.25
Rot. Bonds11

About [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane

[(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11072647) has the molecular formula C40H56O7SSi2 and a molecular weight of 737.12 g/mol. Its IUPAC name is [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11072647
Molecular FormulaC40H56O7SSi2
Molecular Weight737.12 g/mol
Exact Mass736.33
IUPAC Name[(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2OCCC[C@@H]2O[C@@H]1C[C@]1(S(=O)(=O)c2ccccc2)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H56O7SSi2/c1-38(2,3)49(7,8)47-35-27-34-33(25-18-26-43-34)45-36(35)28-40(48(41,42)30-19-12-9-13-20-30)37(46-40)29-44-50(39(4,5)6,31-21-14-10-15-22-31)32-23-16-11-17-24-32/h9-17,19-24,33-37H,18,25-29H2,1-8H3/t33-,34+,35-,36+,37-,40+/m0/s1
InChIKeyDFSOQYZMPWADHN-FFVYSUNZSA-N
XLogP7.25
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.12
LogP ≤ 57.25
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 [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(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-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
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
[(4aS,6R,7S,9aR)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-triethylsilane
CID 10930679
[(2S,3R)-3-(benzenesulfonyl)-3-[[(1S,3R,5S,6R,8S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10930790
[(2R,3S)-3-(benzenesulfonyl)-3-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10963486
[(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
tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane
CID 11204548
[(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane
CID 46901480
[(2S,3R,5S,6R)-2-[[2-(benzenesulfonyl)-3-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]oxiran-2-yl]methyl]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-triethylsilane
CID 71536024
tert-butyl-[[(2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 100941789
tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
CID 100941792

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane (CID 11072647) is [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2OCCC[C@@H]2O[C@@H]1C[C@]1(S(=O)(=O)c2ccccc2)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DFSOQYZMPWADHN-FFVYSUNZSA-N. The full InChI is InChI=1S/C40H56O7SSi2/c1-38(2,3)49(7,8)47-35-27-34-33(25-18-26-43-34)45-36(35)28-40(48(41,42)30-19-12-9-13-20-30)37(46-40)29-44-50(39(4,5)6,31-21-14-10-15-22-31)32-23-16-11-17-24-32/h9-17,19-24,33-37H,18,25-29H2,1-8H3/t33-,34+,35-,36+,37-,40+/m0/s1.
What are the key properties of [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 737.12 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aR,8aS)-2-[[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11072647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).