methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate

C23H32O5Si — CID 91747302

IUPACmethyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate
SMILESC=C1C2CCC34C1[C@@]3(C2)[C@@H](C(=O)OC)[C@@H]1C2(C)C(=O)O[C@@]14CC[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C23H32O5Si/c1-12-13-7-9-22-16(12)21(22,11-13)15(18(24)26-3)17-20(2)14(28-29(4,5)6)8-10-23(17,22)27-19(20)25/h13-17H,1,7-11H2,2-6H3/t13?,14-,15+,16?,17+,20?,21+,22?,23-/m0/s1
InChIKeyDJWIPOWTBQNJHO-DOJMVULQSA-N
MW416.59 g/mol
LogP3.69
Rot. Bonds3

About methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate

methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate (PubChem CID 91747302) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate
PubChem CID91747302
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Namemethyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate
SMILESC=C1C2CCC34C1[C@@]3(C2)[C@@H](C(=O)OC)[C@@H]1C2(C)C(=O)O[C@@]14CC[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C23H32O5Si/c1-12-13-7-9-22-16(12)21(22,11-13)15(18(24)26-3)17-20(2)14(28-29(4,5)6)8-10-23(17,22)27-19(20)25/h13-17H,1,7-11H2,2-6H3/t13?,14-,15+,16?,17+,20?,21+,22?,23-/m0/s1
InChIKeyDJWIPOWTBQNJHO-DOJMVULQSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.69
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 methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate with MolForge

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Related Compounds

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
methyl (1R,2R,5S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-5,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 91747015
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 (1R,2R,5R,7S,8R,9S,10R,11S,12S)-7-fluoro-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 163015306
methyl (1R,5S,8S,12R)-11-methyl-6-methylidene-16-oxo-5,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 24883859
methyl (1R,4S,5S,8S,9S)-11-methyl-6-methylidene-16-oxo-4,5-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 6431348
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
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 (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
7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid
CID 123901079
methyl (1R,5S,8S,9S,11R,12R)-5-acetyloxy-11-methyl-6-methylidene-12-methylsulfonyloxy-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10767139
methyl (1R,5S,8S,9S,11R,12S)-5-acetyloxy-11-methyl-6-methylidene-12-methylsulfonyloxy-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10552805

Frequently Asked Questions

What is the IUPAC name of methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate (CID 91747302) is methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate is C=C1C2CCC34C1[C@@]3(C2)[C@@H](C(=O)OC)[C@@H]1C2(C)C(=O)O[C@@]14CC[C@@H]2O[Si](C)(C)C.
What is the InChIKey of methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate?
The InChIKey is DJWIPOWTBQNJHO-DOJMVULQSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-12-13-7-9-22-16(12)21(22,11-13)15(18(24)26-3)17-20(2)14(28-29(4,5)6)8-10-23(17,22)27-19(20)25/h13-17H,1,7-11H2,2-6H3/t13?,14-,15+,16?,17+,20?,21+,22?,23-/m0/s1.
What are the key properties of methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate?
methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate has a molecular weight of 416.59 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-12-trimethylsilyloxy-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 91747302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).