trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate

C26H40O7Si — CID 6431399

IUPACtrimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILESC=C1C[C@]23C[C@H]1CCC2[C@]1(C(=O)OC)C[C@H](O[Si](C)(C)C)CC(C)(C(=O)OC)C1C3C(=O)OC
InChIInChI=1S/C26H40O7Si/c1-15-11-25-12-16(15)9-10-18(25)26(23(29)32-5)14-17(33-34(6,7)8)13-24(2,22(28)31-4)20(26)19(25)21(27)30-3/h16-20H,1,9-14H2,2-8H3/t16-,17-,18?,19?,20?,24?,25+,26-/m1/s1
InChIKeyZVOYSZVAQICPHG-XWWCABRNSA-N
MW492.69 g/mol
LogP4.12
Rot. Bonds5

About trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate

trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate (PubChem CID 6431399) has the molecular formula C26H40O7Si and a molecular weight of 492.69 g/mol. Its IUPAC name is trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
PubChem CID6431399
Molecular FormulaC26H40O7Si
Molecular Weight492.69 g/mol
Exact Mass492.25
IUPAC Nametrimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILESC=C1C[C@]23C[C@H]1CCC2[C@]1(C(=O)OC)C[C@H](O[Si](C)(C)C)CC(C)(C(=O)OC)C1C3C(=O)OC
InChIInChI=1S/C26H40O7Si/c1-15-11-25-12-16(15)9-10-18(25)26(23(29)32-5)14-17(33-34(6,7)8)13-24(2,22(28)31-4)20(26)19(25)21(27)30-3/h16-20H,1,9-14H2,2-8H3/t16-,17-,18?,19?,20?,24?,25+,26-/m1/s1
InChIKeyZVOYSZVAQICPHG-XWWCABRNSA-N
XLogP4.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate with MolForge

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Related Compounds

dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
dimethyl (1R,2S,3S,4R,8R,9R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 91747065
methyl (1R,5R,8R,9S,12R,13R)-11-methyl-6-methylidene-16-oxo-12,13-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 6431400
methyl 12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 627383
trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 22295977
methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11811163
methyl (1S,2S,5R,8S,9R,10S,11R,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 133126614
dimethyl (1R,8R,12R,14R)-8-formyl-4-methyl-13-methylidene-14-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 24883914
methyl (1R,4R,5R,8R,12S)-11-methyl-6-methylidene-16-oxo-4,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 24883949
dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 534591
methyl (1S,2R,4S,8R,9S,10R)-11-methyl-6-methylidene-16-oxo-4-trimethylsilyloxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 91747861
bis(trimethylsilyl) (1R,2S,3S,4R,8S,9S,12R)-8-formyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 162888272

Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The IUPAC name of trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate (CID 6431399) is trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate.
What is the SMILES notation for trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The canonical SMILES for trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate is C=C1C[C@]23C[C@H]1CCC2[C@]1(C(=O)OC)C[C@H](O[Si](C)(C)C)CC(C)(C(=O)OC)C1C3C(=O)OC.
What is the InChIKey of trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The InChIKey is ZVOYSZVAQICPHG-XWWCABRNSA-N. The full InChI is InChI=1S/C26H40O7Si/c1-15-11-25-12-16(15)9-10-18(25)26(23(29)32-5)14-17(33-34(6,7)8)13-24(2,22(28)31-4)20(26)19(25)21(27)30-3/h16-20H,1,9-14H2,2-8H3/t16-,17-,18?,19?,20?,24?,25+,26-/m1/s1.
What are the key properties of trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate has a molecular weight of 492.69 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate is sourced from PubChem (CID 6431399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).