benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate

C26H39NO5Si — CID 11454293

IUPACbenzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate
SMILESC=C(C)[C@@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@@H]3O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C[C@H]21)O3
InChIInChI=1S/C26H39NO5Si/c1-17(2)20-14-27(25(28)29-15-18-11-9-8-10-12-18)23-19(20)13-21-22(32-24(23)31-21)16-30-33(6,7)26(3,4)5/h8-12,19-24H,1,13-16H2,2-7H3/t19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyGNQHOWJKOQNRQY-OVUYMFTPSA-N
MW473.69 g/mol
LogP5.35
Rot. Bonds6

About benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate

benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate (PubChem CID 11454293) has the molecular formula C26H39NO5Si and a molecular weight of 473.69 g/mol. Its IUPAC name is benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate
PubChem CID11454293
Molecular FormulaC26H39NO5Si
Molecular Weight473.69 g/mol
Exact Mass473.26
IUPAC Namebenzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate
SMILESC=C(C)[C@@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@@H]3O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C[C@H]21)O3
InChIInChI=1S/C26H39NO5Si/c1-17(2)20-14-27(25(28)29-15-18-11-9-8-10-12-18)23-19(20)13-21-22(32-24(23)31-21)16-30-33(6,7)26(3,4)5/h8-12,19-24H,1,13-16H2,2-7H3/t19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyGNQHOWJKOQNRQY-OVUYMFTPSA-N
XLogP5.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.35
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 (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate with MolForge

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Related Compounds

2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 15940874
(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
CID 24767489
[(3aR,4R,6R,7S,7aR)-3-acetyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] prop-2-enyl carbonate
CID 101766489
benzyl (3aS,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831444
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
CID 134969703
tert-butyl-[[(4S,6S)-6-[(2R,4R)-4-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]pentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 135012008
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301086
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301087
benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 164682223
[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane
CID 101419344

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate?
The IUPAC name of benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate (CID 11454293) is benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate.
What is the SMILES notation for benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate?
The canonical SMILES for benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate is C=C(C)[C@@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@@H]3O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C[C@H]21)O3.
What is the InChIKey of benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate?
The InChIKey is GNQHOWJKOQNRQY-OVUYMFTPSA-N. The full InChI is InChI=1S/C26H39NO5Si/c1-17(2)20-14-27(25(28)29-15-18-11-9-8-10-12-18)23-19(20)13-21-22(32-24(23)31-21)16-30-33(6,7)26(3,4)5/h8-12,19-24H,1,13-16H2,2-7H3/t19-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate?
benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate has a molecular weight of 473.69 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate is sourced from PubChem (CID 11454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).