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

C26H42O6Si2 — CID 6431348

IUPACmethyl (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
SMILESC=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC2[C@@]12CCCC(C)(C(=O)O1)C2C3C(=O)OC
InChIInChI=1S/C26H42O6Si2/c1-16-14-24-15-26(16,32-34(7,8)9)18(31-33(4,5)6)13-17(24)25-12-10-11-23(2,22(28)30-25)20(25)19(24)21(27)29-3/h17-20H,1,10-15H2,2-9H3/t17?,18-,19?,20?,23?,24-,25+,26-/m0/s1
InChIKeyFIBPEYBXIIRIQW-VJQITQMCSA-N
MW506.79 g/mol
LogP5.06
Rot. Bonds5

About 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

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 (PubChem CID 6431348) has the molecular formula C26H42O6Si2 and a molecular weight of 506.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID6431348
Molecular FormulaC26H42O6Si2
Molecular Weight506.79 g/mol
Exact Mass506.25
IUPAC Namemethyl (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
SMILESC=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC2[C@@]12CCCC(C)(C(=O)O1)C2C3C(=O)OC
InChIInChI=1S/C26H42O6Si2/c1-16-14-24-15-26(16,32-34(7,8)9)18(31-33(4,5)6)13-17(24)25-12-10-11-23(2,22(28)30-25)20(25)19(24)21(27)29-3/h17-20H,1,10-15H2,2-9H3/t17?,18-,19?,20?,23?,24-,25+,26-/m0/s1
InChIKeyFIBPEYBXIIRIQW-VJQITQMCSA-N
XLogP5.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.79
LogP ≤ 55.06
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC2[C@@]12CCCC(C)(C(=O)O1)C2C3C(=O)OC.
What is the InChIKey of 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?
The InChIKey is FIBPEYBXIIRIQW-VJQITQMCSA-N. The full InChI is InChI=1S/C26H42O6Si2/c1-16-14-24-15-26(16,32-34(7,8)9)18(31-33(4,5)6)13-17(24)25-12-10-11-23(2,22(28)30-25)20(25)19(24)21(27)29-3/h17-20H,1,10-15H2,2-9H3/t17?,18-,19?,20?,23?,24-,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.79 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6431348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).