benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate

C26H39NO5Si — CID 11363482

IUPACbenzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate
SMILESCC(C)=CCN(C(=O)OCc1ccccc1)[C@@H]1C=C[C@@H]2O[C@H]1O[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H39NO5Si/c1-19(2)15-16-27(25(28)29-17-20-11-9-8-10-12-20)21-13-14-22-23(32-24(21)31-22)18-30-33(6,7)26(3,4)5/h8-15,21-24H,16-18H2,1-7H3/t21-,22+,23+,24+/m1/s1
InChIKeyYIJQITVAXOAFBF-SBFWRKJZSA-N
MW473.69 g/mol
LogP5.66
Rot. Bonds8

About benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate

benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate (PubChem CID 11363482) has the molecular formula C26H39NO5Si and a molecular weight of 473.69 g/mol. Its IUPAC name is benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate
PubChem CID11363482
Molecular FormulaC26H39NO5Si
Molecular Weight473.69 g/mol
Exact Mass473.26
IUPAC Namebenzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate
SMILESCC(C)=CCN(C(=O)OCc1ccccc1)[C@@H]1C=C[C@@H]2O[C@H]1O[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H39NO5Si/c1-19(2)15-16-27(25(28)29-17-20-11-9-8-10-12-20)21-13-14-22-23(32-24(21)31-22)18-30-33(6,7)26(3,4)5/h8-15,21-24H,16-18H2,1-7H3/t21-,22+,23+,24+/m1/s1
InChIKeyYIJQITVAXOAFBF-SBFWRKJZSA-N
XLogP5.66
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate with MolForge

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Related Compounds

N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)benzamide
CID 101182456
benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate
CID 101133628
benzyl [(2R,3R,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] carbonate
CID 169299290
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 10261037
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-yl]carbamate
CID 174054099
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
benzyl N-[2-[[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]methyl]phenyl]carbamate
CID 11796759
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 134877613
benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate
CID 10698140
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate?
The IUPAC name of benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate (CID 11363482) is benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate.
What is the SMILES notation for benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate?
The canonical SMILES for benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate is CC(C)=CCN(C(=O)OCc1ccccc1)[C@@H]1C=C[C@@H]2O[C@H]1O[C@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate?
The InChIKey is YIJQITVAXOAFBF-SBFWRKJZSA-N. The full InChI is InChI=1S/C26H39NO5Si/c1-19(2)15-16-27(25(28)29-17-20-11-9-8-10-12-20)21-13-14-22-23(32-24(21)31-22)18-30-33(6,7)26(3,4)5/h8-15,21-24H,16-18H2,1-7H3/t21-,22+,23+,24+/m1/s1.
What are the key properties of benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate?
benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate has a molecular weight of 473.69 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]-N-(3-methylbut-2-enyl)carbamate is sourced from PubChem (CID 11363482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).