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

C21H31NO5Si — CID 101133628

IUPACbenzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H]2O[C@H]1C=C[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO5Si/c1-21(2,3)28(4,5)25-14-18-17-12-11-16(19(26-17)27-18)22-20(23)24-13-15-9-7-6-8-10-15/h6-12,16-19H,13-14H2,1-5H3,(H,22,23)/t16-,17+,18+,19+/m1/s1
InChIKeyYTIXABUXKBJGOL-XWSJACJDSA-N
MW405.57 g/mol
LogP3.98
Rot. Bonds6

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

benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate (PubChem CID 101133628) has the molecular formula C21H31NO5Si and a molecular weight of 405.57 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]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]carbamate
PubChem CID101133628
Molecular FormulaC21H31NO5Si
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Namebenzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H]2O[C@H]1C=C[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO5Si/c1-21(2,3)28(4,5)25-14-18-17-12-11-16(19(26-17)27-18)22-20(23)24-13-15-9-7-6-8-10-15/h6-12,16-19H,13-14H2,1-5H3,(H,22,23)/t16-,17+,18+,19+/m1/s1
InChIKeyYTIXABUXKBJGOL-XWSJACJDSA-N
XLogP3.98
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
benzyl N-[2-[[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]methyl]phenyl]carbamate
CID 11796759
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263
benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 155622770
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212
(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
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,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate
CID 11757189
benzyl [(2R,3R,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] carbonate
CID 169299290
benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate
CID 10437033
tert-butyl-[[10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 14376888

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]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]carbamate (CID 101133628) is benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]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]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]carbamate is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H]2O[C@H]1C=C[C@H]2NC(=O)OCc1ccccc1.
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]carbamate?
The InChIKey is YTIXABUXKBJGOL-XWSJACJDSA-N. The full InChI is InChI=1S/C21H31NO5Si/c1-21(2,3)28(4,5)25-14-18-17-12-11-16(19(26-17)27-18)22-20(23)24-13-15-9-7-6-8-10-15/h6-12,16-19H,13-14H2,1-5H3,(H,22,23)/t16-,17+,18+,19+/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]carbamate?
benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate has a molecular weight of 405.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 101133628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).