tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane

C49H74O6Si2 — CID 10771709

IUPACtert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane
SMILESCC1(C)OC[C@H](C(C)(C)C2CO2)[C@@H]([C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)COCc2ccccc2)O1
InChIInChI=1S/C49H74O6Si2/c1-45(2,3)56(12,13)55-41-29-30-49(11,35-50-31-36-23-17-14-18-24-36)43(44-40(33-52-48(9,10)54-44)47(7,8)42-34-51-42)39(41)32-53-57(46(4,5)6,37-25-19-15-20-26-37)38-27-21-16-22-28-38/h14-28,39-44H,29-35H2,1-13H3/t39-,40+,41+,42?,43+,44+,49+/m1/s1
InChIKeyWTTQVMJTBXTVQM-QQEOVHQMSA-N
MW815.30 g/mol
LogP10.40
Rot. Bonds14

About tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane

tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane (PubChem CID 10771709) has the molecular formula C49H74O6Si2 and a molecular weight of 815.30 g/mol. Its IUPAC name is tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane
PubChem CID10771709
Molecular FormulaC49H74O6Si2
Molecular Weight815.30 g/mol
Exact Mass814.50
IUPAC Nametert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane
SMILESCC1(C)OC[C@H](C(C)(C)C2CO2)[C@@H]([C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)COCc2ccccc2)O1
InChIInChI=1S/C49H74O6Si2/c1-45(2,3)56(12,13)55-41-29-30-49(11,35-50-31-36-23-17-14-18-24-36)43(44-40(33-52-48(9,10)54-44)47(7,8)42-34-51-42)39(41)32-53-57(46(4,5)6,37-25-19-15-20-26-37)38-27-21-16-22-28-38/h14-28,39-44H,29-35H2,1-13H3/t39-,40+,41+,42?,43+,44+,49+/m1/s1
InChIKeyWTTQVMJTBXTVQM-QQEOVHQMSA-N
XLogP10.40
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.30
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-2-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 10675685
(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde
CID 10628689
tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
CID 10985732
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
tert-butyl-[2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpropoxy]-diphenylsilane
CID 57041576
2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethanol
CID 12039247
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 10907211
[(1R,2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2-phenylmethoxyethyl)cyclopentyl] acetate
CID 11800366
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane (CID 10771709) is tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane is CC1(C)OC[C@H](C(C)(C)C2CO2)[C@@H]([C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)COCc2ccccc2)O1.
What is the InChIKey of tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane?
The InChIKey is WTTQVMJTBXTVQM-QQEOVHQMSA-N. The full InChI is InChI=1S/C49H74O6Si2/c1-45(2,3)56(12,13)55-41-29-30-49(11,35-50-31-36-23-17-14-18-24-36)43(44-40(33-52-48(9,10)54-44)47(7,8)42-34-51-42)39(41)32-53-57(46(4,5)6,37-25-19-15-20-26-37)38-27-21-16-22-28-38/h14-28,39-44H,29-35H2,1-13H3/t39-,40+,41+,42?,43+,44+,49+/m1/s1.
What are the key properties of tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane?
tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane has a molecular weight of 815.30 g/mol, XLogP of 10.40, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane is sourced from PubChem (CID 10771709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).