benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate

C36H48N2O8Si — CID 71623643

IUPACbenzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate
SMILESCOc1ccc(COC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/c2ccc(OC)cc2[N+](=O)[O-])NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H48N2O8Si/c1-26(23-44-24-28-14-18-30(42-5)19-15-28)34(46-47(7,8)36(2,3)4)32(37-35(39)45-25-27-12-10-9-11-13-27)21-17-29-16-20-31(43-6)22-33(29)38(40)41/h9-22,26,32,34H,23-25H2,1-8H3,(H,37,39)/b21-17+/t26-,32-,34-/m1/s1
InChIKeyDUDGAZZSYOIBTH-GLPVCTONSA-N
MW664.87 g/mol
LogP8.16
Rot. Bonds16

About benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate

benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate (PubChem CID 71623643) has the molecular formula C36H48N2O8Si and a molecular weight of 664.87 g/mol. Its IUPAC name is benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate
PubChem CID71623643
Molecular FormulaC36H48N2O8Si
Molecular Weight664.87 g/mol
Exact Mass664.32
IUPAC Namebenzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate
SMILESCOc1ccc(COC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/c2ccc(OC)cc2[N+](=O)[O-])NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H48N2O8Si/c1-26(23-44-24-28-14-18-30(42-5)19-15-28)34(46-47(7,8)36(2,3)4)32(37-35(39)45-25-27-12-10-9-11-13-27)21-17-29-16-20-31(43-6)22-33(29)38(40)41/h9-22,26,32,34H,23-25H2,1-8H3,(H,37,39)/b21-17+/t26-,32-,34-/m1/s1
InChIKeyDUDGAZZSYOIBTH-GLPVCTONSA-N
XLogP8.16
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate (CID 71623643) is benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate is COc1ccc(COC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/c2ccc(OC)cc2[N+](=O)[O-])NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate?
The InChIKey is DUDGAZZSYOIBTH-GLPVCTONSA-N. The full InChI is InChI=1S/C36H48N2O8Si/c1-26(23-44-24-28-14-18-30(42-5)19-15-28)34(46-47(7,8)36(2,3)4)32(37-35(39)45-25-27-12-10-9-11-13-27)21-17-29-16-20-31(43-6)22-33(29)38(40)41/h9-22,26,32,34H,23-25H2,1-8H3,(H,37,39)/b21-17+/t26-,32-,34-/m1/s1.
What are the key properties of benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate?
benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate has a molecular weight of 664.87 g/mol, XLogP of 8.16, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate is sourced from PubChem (CID 71623643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).