tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate

C35H42O6Si — CID 46930478

IUPACtert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOc1cc([C@H]2C[C@H]3CCC(=O)[C@]2(C(=O)OC(C)(C)C)O3)ccc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H42O6Si/c1-33(2,3)40-32(37)35-28(23-25(39-35)19-21-31(35)36)24-18-20-29(30(22-24)38-7)41-42(34(4,5)6,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-18,20,22,25,28H,19,21,23H2,1-7H3/t25-,28-,35-/m1/s1
InChIKeyXUCMRSYFMMSHNM-RQDKSTKUSA-N
MW586.80 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate

tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 46930478) has the molecular formula C35H42O6Si and a molecular weight of 586.80 g/mol. Its IUPAC name is tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID46930478
Molecular FormulaC35H42O6Si
Molecular Weight586.80 g/mol
Exact Mass586.28
IUPAC Nametert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOc1cc([C@H]2C[C@H]3CCC(=O)[C@]2(C(=O)OC(C)(C)C)O3)ccc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H42O6Si/c1-33(2,3)40-32(37)35-28(23-25(39-35)19-21-31(35)36)24-18-20-29(30(22-24)38-7)41-42(34(4,5)6,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-18,20,22,25,28H,19,21,23H2,1-7H3/t25-,28-,35-/m1/s1
InChIKeyXUCMRSYFMMSHNM-RQDKSTKUSA-N
XLogP5.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[tert-butyl(diphenyl)silyl]oxy-3-methoxybenzaldehyde
CID 11395179
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 46930379
5-[[2-[tert-butyl(diphenyl)silyl]oxy-5-methoxyphenyl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11283769
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-methoxynaphthalene-2-carboxylate
CID 140692804
[5-[(E)-2-(3-bromo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-diphenylsilane
CID 11635755
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid
CID 151401797
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile
CID 69154851
tert-butyl-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)sulfanylethenyl]phenoxy]-diphenylsilane
CID 134941081
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate
CID 10930472
(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethoxyphenyl]-2-cyclohexylacetic acid
CID 162745436
tert-butyl-[(2S)-1-[(1R,2R)-2-ethenylcyclopropyl]propan-2-yl]oxy-diphenylsilane
CID 11175995

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate (CID 46930478) is tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate is COc1cc([C@H]2C[C@H]3CCC(=O)[C@]2(C(=O)OC(C)(C)C)O3)ccc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is XUCMRSYFMMSHNM-RQDKSTKUSA-N. The full InChI is InChI=1S/C35H42O6Si/c1-33(2,3)40-32(37)35-28(23-25(39-35)19-21-31(35)36)24-18-20-29(30(22-24)38-7)41-42(34(4,5)6,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-18,20,22,25,28H,19,21,23H2,1-7H3/t25-,28-,35-/m1/s1.
What are the key properties of tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate?
tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 586.80 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,7R)-7-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 46930478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).