tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane

C39H59NO7Si2 — CID 15816553

IUPACtert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane
SMILESCOc1ccc(C[C@H]([C@@H](Cc2c(C)cc(OC)c(O[Si](C)(C)C(C)(C)C)c2C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C39H59NO7Si2/c1-27-22-36(44-10)37(47-49(13,14)39(6,7)8)28(2)31(27)25-34(46-48(11,12)38(3,4)5)32(40(41)42)23-30-20-21-33(43-9)35(24-30)45-26-29-18-16-15-17-19-29/h15-22,24,32,34H,23,25-26H2,1-14H3/t32-,34-/m1/s1
InChIKeyKNPGENDJXVSVFA-ZFEZZJPFSA-N
MW710.07 g/mol
LogP10.10
Rot. Bonds15

About tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane

tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane (PubChem CID 15816553) has the molecular formula C39H59NO7Si2 and a molecular weight of 710.07 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane
PubChem CID15816553
Molecular FormulaC39H59NO7Si2
Molecular Weight710.07 g/mol
Exact Mass709.38
IUPAC Nametert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane
SMILESCOc1ccc(C[C@H]([C@@H](Cc2c(C)cc(OC)c(O[Si](C)(C)C(C)(C)C)c2C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C39H59NO7Si2/c1-27-22-36(44-10)37(47-49(13,14)39(6,7)8)28(2)31(27)25-34(46-48(11,12)38(3,4)5)32(40(41)42)23-30-20-21-33(43-9)35(24-30)45-26-29-18-16-15-17-19-29/h15-22,24,32,34H,23,25-26H2,1-14H3/t32-,34-/m1/s1
InChIKeyKNPGENDJXVSVFA-ZFEZZJPFSA-N
XLogP10.10
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.07
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane with MolForge

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Related Compounds

(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862
2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]acetaldehyde
CID 10590949
tert-butyl-[(2S)-1-[7-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethoxy-5-phenylmethoxynaphthalen-2-yl]propan-2-yl]oxy-dimethylsilane
CID 154709452
(2R)-4-methoxy-1-(4-methoxy-3-phenylmethoxyphenyl)-3,3-dimethylbutan-2-amine
CID 125466336
(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide
CID 134865836
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
CID 22875802
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
5-bromo-1-methoxy-3-methyl-8-phenylmethoxynaphthalene
CID 11035690
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane (CID 15816553) is tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane is COc1ccc(C[C@H]([C@@H](Cc2c(C)cc(OC)c(O[Si](C)(C)C(C)(C)C)c2C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane?
The InChIKey is KNPGENDJXVSVFA-ZFEZZJPFSA-N. The full InChI is InChI=1S/C39H59NO7Si2/c1-27-22-36(44-10)37(47-49(13,14)39(6,7)8)28(2)31(27)25-34(46-48(11,12)38(3,4)5)32(40(41)42)23-30-20-21-33(43-9)35(24-30)45-26-29-18-16-15-17-19-29/h15-22,24,32,34H,23,25-26H2,1-14H3/t32-,34-/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane has a molecular weight of 710.07 g/mol, XLogP of 10.10, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]-4-(4-methoxy-3-phenylmethoxyphenyl)-3-nitrobutan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 15816553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).