methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

C26H44O3Si — CID 102197769

IUPACmethyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOC(=O)C1C2C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)C2C(C)=CC1(C)/C=C(/C)[C@@H]3C
InChIInChI=1S/C26H44O3Si/c1-15-13-25(8)14-16(2)20-19(21(25)23(27)28-10)17(3)22(26(20,9)18(15)4)29-30(11,12)24(5,6)7/h13-14,17-22H,1-12H3/b15-13-/t17?,18-,19?,20?,21?,22+,25?,26-/m0/s1
InChIKeyIQIADTIEUGZKGW-YJEPUENQSA-N
MW432.72 g/mol
LogP6.62
Rot. Bonds3

About methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (PubChem CID 102197769) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
PubChem CID102197769
Molecular FormulaC26H44O3Si
Molecular Weight432.72 g/mol
Exact Mass432.31
IUPAC Namemethyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOC(=O)C1C2C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)C2C(C)=CC1(C)/C=C(/C)[C@@H]3C
InChIInChI=1S/C26H44O3Si/c1-15-13-25(8)14-16(2)20-19(21(25)23(27)28-10)17(3)22(26(20,9)18(15)4)29-30(11,12)24(5,6)7/h13-14,17-22H,1-12H3/b15-13-/t17?,18-,19?,20?,21?,22+,25?,26-/m0/s1
InChIKeyIQIADTIEUGZKGW-YJEPUENQSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-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

methyl (2S,3R,4S,5S,6Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 134849312
ethyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 134889141
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
ethyl (8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 135050558
(4S,7S,8S,9R,10Z,13R)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 135068735
methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 154721875
CID 178270082
CID 178270082
methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
CID 102399514
methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
CID 11243781
(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 11382952

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (CID 102197769) is methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is COC(=O)C1C2C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)C2C(C)=CC1(C)/C=C(/C)[C@@H]3C.
What is the InChIKey of methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The InChIKey is IQIADTIEUGZKGW-YJEPUENQSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-15-13-25(8)14-16(2)20-19(21(25)23(27)28-10)17(3)22(26(20,9)18(15)4)29-30(11,12)24(5,6)7/h13-14,17-22H,1-12H3/b15-13-/t17?,18-,19?,20?,21?,22+,25?,26-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate has a molecular weight of 432.72 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is sourced from PubChem (CID 102197769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).