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

C23H32O5Si — CID 91747861

IUPACmethyl (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
SMILESC=C1C[C@]23CC1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]12C=CCC(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O5Si/c1-13-11-22-12-14(13)15(28-29(4,5)6)10-16(22)23-9-7-8-21(2,20(25)27-23)18(23)17(22)19(24)26-3/h7,9,14-18H,1,8,10-12H2,2-6H3/t14?,15-,16+,17+,18+,21?,22-,23-/m0/s1
InChIKeyGGKPYEWCDNJRKB-MCTYNCLBSA-N
MW416.59 g/mol
LogP3.86
Rot. Bonds3

About 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

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 (PubChem CID 91747861) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91747861
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Namemethyl (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
SMILESC=C1C[C@]23CC1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]12C=CCC(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O5Si/c1-13-11-22-12-14(13)15(28-29(4,5)6)10-16(22)23-9-7-8-21(2,20(25)27-23)18(23)17(22)19(24)26-3/h7,9,14-18H,1,8,10-12H2,2-6H3/t14?,15-,16+,17+,18+,21?,22-,23-/m0/s1
InChIKeyGGKPYEWCDNJRKB-MCTYNCLBSA-N
XLogP3.86
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 ≤ 53.86
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,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 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,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 169443631
(1R,2R,8S,9S,10R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 163185877
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
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,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
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
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
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
(1R,2R,5S,8R,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98051279
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@]23CC1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]12C=CCC(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of 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?
The InChIKey is GGKPYEWCDNJRKB-MCTYNCLBSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-13-11-22-12-14(13)15(28-29(4,5)6)10-16(22)23-9-7-8-21(2,20(25)27-23)18(23)17(22)19(24)26-3/h7,9,14-18H,1,8,10-12H2,2-6H3/t14?,15-,16+,17+,18+,21?,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.59 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91747861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).