tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate

C34H61NO5Si — CID 25146398

IUPACtert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate
SMILESCC[C@@H](C)C[C@@H](C)/C=C/CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc(OCOC)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H61NO5Si/c1-14-26(2)23-27(3)17-15-16-18-31(40-41(12,13)34(7,8)9)30(35(10)32(36)39-33(4,5)6)24-28-19-21-29(22-20-28)38-25-37-11/h15,17,19-22,26-27,30-31H,14,16,18,23-25H2,1-13H3/b17-15+/t26-,27+,30+,31-/m1/s1
InChIKeyPFSBQJIFNRQTQB-JJBYCRIRSA-N
MW591.95 g/mol
LogP9.25
Rot. Bonds16

About tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate

tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate (PubChem CID 25146398) has the molecular formula C34H61NO5Si and a molecular weight of 591.95 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate
PubChem CID25146398
Molecular FormulaC34H61NO5Si
Molecular Weight591.95 g/mol
Exact Mass591.43
IUPAC Nametert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate
SMILESCC[C@@H](C)C[C@@H](C)/C=C/CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc(OCOC)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H61NO5Si/c1-14-26(2)23-27(3)17-15-16-18-31(40-41(12,13)34(7,8)9)30(35(10)32(36)39-33(4,5)6)24-28-19-21-29(22-20-28)38-25-37-11/h15,17,19-22,26-27,30-31H,14,16,18,23-25H2,1-13H3/b17-15+/t26-,27+,30+,31-/m1/s1
InChIKeyPFSBQJIFNRQTQB-JJBYCRIRSA-N
XLogP9.25
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.95
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid
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CID 163151307
(E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid
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tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate
CID 25198609
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22876413
[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 72722862
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate (CID 25146398) is tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate is CC[C@@H](C)C[C@@H](C)/C=C/CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc(OCOC)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate?
The InChIKey is PFSBQJIFNRQTQB-JJBYCRIRSA-N. The full InChI is InChI=1S/C34H61NO5Si/c1-14-26(2)23-27(3)17-15-16-18-31(40-41(12,13)34(7,8)9)30(35(10)32(36)39-33(4,5)6)24-28-19-21-29(22-20-28)38-25-37-11/h15,17,19-22,26-27,30-31H,14,16,18,23-25H2,1-13H3/b17-15+/t26-,27+,30+,31-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate?
tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate has a molecular weight of 591.95 g/mol, XLogP of 9.25, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3R,8R,10R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-(methoxymethoxy)phenyl]-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 25146398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).