methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate

C22H40O3Si — CID 11153220

IUPACmethyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@@]23[C@@H](C)CC[C@@H]13
InChIInChI=1S/C22H40O3Si/c1-14-10-11-16-15(19(23)24-7)12-17-18(21(5,6)13-22(14,16)17)25-26(8,9)20(2,3)4/h14-18H,10-13H2,1-9H3/t14-,15-,16-,17+,18+,22-/m0/s1
InChIKeyFYJTXCYHHNXBGF-XHOAPHRNSA-N
MW380.65 g/mol
LogP5.65
Rot. Bonds3

About methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate

methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate (PubChem CID 11153220) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
PubChem CID11153220
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Namemethyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@@]23[C@@H](C)CC[C@@H]13
InChIInChI=1S/C22H40O3Si/c1-14-10-11-16-15(19(23)24-7)12-17-18(21(5,6)13-22(14,16)17)25-26(8,9)20(2,3)4/h14-18H,10-13H2,1-9H3/t14-,15-,16-,17+,18+,22-/m0/s1
InChIKeyFYJTXCYHHNXBGF-XHOAPHRNSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3aS,6aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
CID 11573864
(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
CID 11681834
ethyl (8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 134906216
ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 134979982
ethyl (2R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 134980685
methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 139089667
(2R,3aS,4R,6aS)-4-((tert-butyldimethylsilyl)oxy)-8-(methoxymethoxy)-7,7-dimethyltetrahydro-1H,4H-3a,6a-propanopentalene-2-carboxylic acid
CID 162786779
(2S,3aR,4R,6aR)-8-((tert-butyldimethylsilyl)oxy)-4,7,7-trimethyltetrahydro-1H,4H-3a,6a-propanopentalene-2-carboxylic acid
CID 162786866
methyl (4R)-4-[(1R,2R)-3-[(1R,2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-methyl-2-propylcyclopentyl]pentanoate
CID 173936304
methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10404137
methyl (1S,2R,5S,8S,9R)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 10945386
methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 11035222

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
The IUPAC name of methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate (CID 11153220) is methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
The canonical SMILES for methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate is COC(=O)[C@H]1C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@@]23[C@@H](C)CC[C@@H]13.
What is the InChIKey of methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
The InChIKey is FYJTXCYHHNXBGF-XHOAPHRNSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-14-10-11-16-15(19(23)24-7)12-17-18(21(5,6)13-22(14,16)17)25-26(8,9)20(2,3)4/h14-18H,10-13H2,1-9H3/t14-,15-,16-,17+,18+,22-/m0/s1.
What are the key properties of methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate has a molecular weight of 380.65 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate is sourced from PubChem (CID 11153220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).