[(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

C41H58O7SSi2 — CID 10930679

IUPAC[(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
SMILESCC[Si](CC)(CC)O[C@H]1CC[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/C41H58O7SSi2/c1-7-50(8-2,9-3)48-37-28-27-35-36(26-19-29-44-35)46-38(37)30-41(49(42,43)32-20-13-10-14-21-32)39(47-41)31-45-51(40(4,5)6,33-22-15-11-16-23-33)34-24-17-12-18-25-34/h10-18,20-25,35-39H,7-9,19,26-31H2,1-6H3/t35-,36+,37+,38-,39-,41+/m1/s1
InChIKeyZZEVRJHMWTUWNT-GHPZUBOYSA-N
MW751.15 g/mol
LogP7.64
Rot. Bonds14

About [(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

[(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 (PubChem CID 10930679) has the molecular formula C41H58O7SSi2 and a molecular weight of 751.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10930679
Molecular FormulaC41H58O7SSi2
Molecular Weight751.15 g/mol
Exact Mass750.34
IUPAC Name[(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
SMILESCC[Si](CC)(CC)O[C@H]1CC[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/C41H58O7SSi2/c1-7-50(8-2,9-3)48-37-28-27-35-36(26-19-29-44-35)46-38(37)30-41(49(42,43)32-20-13-10-14-21-32)39(47-41)31-45-51(40(4,5)6,33-22-15-11-16-23-33)34-24-17-12-18-25-34/h10-18,20-25,35-39H,7-9,19,26-31H2,1-6H3/t35-,36+,37+,38-,39-,41+/m1/s1
InChIKeyZZEVRJHMWTUWNT-GHPZUBOYSA-N
XLogP7.64
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.15
LogP ≤ 57.64
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-[[(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 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]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
[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
[(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10070297
[(2R,3R)-3-(benzenesulfonyl)-3-pentyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10386180
[(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane
CID 10433392
[(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
(3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
CID 10951787
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[Si](CC)(CC)O[C@H]1CC[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 [(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?
The InChIKey is ZZEVRJHMWTUWNT-GHPZUBOYSA-N. The full InChI is InChI=1S/C41H58O7SSi2/c1-7-50(8-2,9-3)48-37-28-27-35-36(26-19-29-44-35)46-38(37)30-41(49(42,43)32-20-13-10-14-21-32)39(47-41)31-45-51(40(4,5)6,33-22-15-11-16-23-33)34-24-17-12-18-25-34/h10-18,20-25,35-39H,7-9,19,26-31H2,1-6H3/t35-,36+,37+,38-,39-,41+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 751.15 g/mol, XLogP of 7.64, 14 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-[[(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 is sourced from PubChem (CID 10930679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).