tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane

C34H52O7Si — CID 25023359

IUPACtert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane
SMILESCOc1ccc(COC[C@H]2[C@](C)(CC(OC)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3OC[C@]32OCc2ccccc2)cc1
InChIInChI=1S/C34H52O7Si/c1-32(2,3)42(8,9)41-29-19-30-34(24-39-30,40-22-25-13-11-10-12-14-25)28(33(29,4)20-31(36-6)37-7)23-38-21-26-15-17-27(35-5)18-16-26/h10-18,28-31H,19-24H2,1-9H3/t28-,29-,30+,33-,34+/m0/s1
InChIKeyIQIJTXGTKUMQKU-VTHVVLAZSA-N
MW600.87 g/mol
LogP6.99
Rot. Bonds14

About tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane (PubChem CID 25023359) has the molecular formula C34H52O7Si and a molecular weight of 600.87 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane
PubChem CID25023359
Molecular FormulaC34H52O7Si
Molecular Weight600.87 g/mol
Exact Mass600.35
IUPAC Nametert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane
SMILESCOc1ccc(COC[C@H]2[C@](C)(CC(OC)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3OC[C@]32OCc2ccccc2)cc1
InChIInChI=1S/C34H52O7Si/c1-32(2,3)42(8,9)41-29-19-30-34(24-39-30,40-22-25-13-11-10-12-14-25)28(33(29,4)20-31(36-6)37-7)23-38-21-26-15-17-27(35-5)18-16-26/h10-18,28-31H,19-24H2,1-9H3/t28-,29-,30+,33-,34+/m0/s1
InChIKeyIQIJTXGTKUMQKU-VTHVVLAZSA-N
XLogP6.99
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.87
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
CID 10906137
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 10996183
(1R,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-1-methyl-4,7-dioxatricyclo[6.2.1.02,6]undec-2(6)-en-5-ol
CID 11351371
(1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol
CID 177467656
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane (CID 25023359) is tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane is COc1ccc(COC[C@H]2[C@](C)(CC(OC)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3OC[C@]32OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane?
The InChIKey is IQIJTXGTKUMQKU-VTHVVLAZSA-N. The full InChI is InChI=1S/C34H52O7Si/c1-32(2,3)42(8,9)41-29-19-30-34(24-39-30,40-22-25-13-11-10-12-14-25)28(33(29,4)20-31(36-6)37-7)23-38-21-26-15-17-27(35-5)18-16-26/h10-18,28-31H,19-24H2,1-9H3/t28-,29-,30+,33-,34+/m0/s1.
What are the key properties of tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane has a molecular weight of 600.87 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,3S,4S,6R)-3-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-4-yl]oxy]-dimethylsilane is sourced from PubChem (CID 25023359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).