tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane

C21H40O3Si — CID 162786768

IUPACtert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
SMILESCOCOC1C[C@@]23CCC[C@@]2(CC[C@H]3O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C21H40O3Si/c1-18(2,3)25(7,8)24-16-10-13-21-12-9-11-20(16,21)14-17(19(21,4)5)23-15-22-6/h16-17H,9-15H2,1-8H3/t16-,17?,20-,21-/m1/s1
InChIKeyKGMNDIVXCUBSAJ-VXZFSVQYSA-N
MW368.63 g/mol
LogP5.75
Rot. Bonds5

About tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane

tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane (PubChem CID 162786768) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
PubChem CID162786768
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Nametert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
SMILESCOCOC1C[C@@]23CCC[C@@]2(CC[C@H]3O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C21H40O3Si/c1-18(2,3)25(7,8)24-16-10-13-21-12-9-11-20(16,21)14-17(19(21,4)5)23-15-22-6/h16-17H,9-15H2,1-8H3/t16-,17?,20-,21-/m1/s1
InChIKeyKGMNDIVXCUBSAJ-VXZFSVQYSA-N
XLogP5.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane
CID 25233347
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11732131
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
[(1R)-2-bromo-3-(methoxymethoxymethyl)-4,4-dimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
CID 102245911
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
CID 16723993
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 16743479
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-bis(ethoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 131721281

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane (CID 162786768) is tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane is COCOC1C[C@@]23CCC[C@@]2(CC[C@H]3O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane?
The InChIKey is KGMNDIVXCUBSAJ-VXZFSVQYSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-18(2,3)25(7,8)24-16-10-13-21-12-9-11-20(16,21)14-17(19(21,4)5)23-15-22-6/h16-17H,9-15H2,1-8H3/t16-,17?,20-,21-/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane has a molecular weight of 368.63 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane is sourced from PubChem (CID 162786768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).