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

C26H42O6Si2 — CID 6431400

IUPACmethyl (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
SMILESC=C1C[C@]23C[C@H]1CCC2[C@@]12C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)(C(=O)O1)C2C3C(=O)OC
InChIInChI=1S/C26H42O6Si2/c1-15-12-25-13-16(15)10-11-18(25)26-14-17(31-33(4,5)6)21(32-34(7,8)9)24(2,23(28)30-26)20(26)19(25)22(27)29-3/h16-21H,1,10-14H2,2-9H3/t16-,17-,18?,19?,20?,21+,24?,25+,26-/m1/s1
InChIKeyMABXSEMQIJETIP-YEKSNTSUSA-N
MW506.79 g/mol
LogP4.91
Rot. Bonds5

About 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

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 (PubChem CID 6431400) has the molecular formula C26H42O6Si2 and a molecular weight of 506.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID6431400
Molecular FormulaC26H42O6Si2
Molecular Weight506.79 g/mol
Exact Mass506.25
IUPAC Namemethyl (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
SMILESC=C1C[C@]23C[C@H]1CCC2[C@@]12C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)(C(=O)O1)C2C3C(=O)OC
InChIInChI=1S/C26H42O6Si2/c1-15-12-25-13-16(15)10-11-18(25)26-14-17(31-33(4,5)6)21(32-34(7,8)9)24(2,23(28)30-26)20(26)19(25)22(27)29-3/h16-21H,1,10-14H2,2-9H3/t16-,17-,18?,19?,20?,21+,24?,25+,26-/m1/s1
InChIKeyMABXSEMQIJETIP-YEKSNTSUSA-N
XLogP4.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.79
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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 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 (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
(1R,2R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162881024
(1R,2R,5R,8R,9S,10R,11R,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14833719
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
bis((1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid);dihydrate
CID 139073901
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 (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
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11493972
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@]23C[C@H]1CCC2[C@@]12C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)(C(=O)O1)C2C3C(=O)OC.
What is the InChIKey of 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?
The InChIKey is MABXSEMQIJETIP-YEKSNTSUSA-N. The full InChI is InChI=1S/C26H42O6Si2/c1-15-12-25-13-16(15)10-11-18(25)26-14-17(31-33(4,5)6)21(32-34(7,8)9)24(2,23(28)30-26)20(26)19(25)22(27)29-3/h16-21H,1,10-14H2,2-9H3/t16-,17-,18?,19?,20?,21+,24?,25+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.79 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6431400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).