trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C23H38O2Si — CID 553629

IUPACtrimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=CC1(C)CCC2C(=CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC23C)C1
InChIInChI=1S/C23H38O2Si/c1-8-21(2)15-12-18-17(16-21)10-11-19-22(18,3)13-9-14-23(19,4)20(24)25-26(5,6)7/h8,10,18-19H,1,9,11-16H2,2-7H3
InChIKeyMXJYLIZWFHAZSR-UHFFFAOYSA-N
MW374.64 g/mol
LogP6.50
Rot. Bonds3

About trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate

trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 553629) has the molecular formula C23H38O2Si and a molecular weight of 374.64 g/mol. Its IUPAC name is trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID553629
Molecular FormulaC23H38O2Si
Molecular Weight374.64 g/mol
Exact Mass374.26
IUPAC Nametrimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=CC1(C)CCC2C(=CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC23C)C1
InChIInChI=1S/C23H38O2Si/c1-8-21(2)15-12-18-17(16-21)10-11-19-22(18,3)13-9-14-23(19,4)20(24)25-26(5,6)7/h8,10,18-19H,1,9,11-16H2,2-7H3
InChIKeyMXJYLIZWFHAZSR-UHFFFAOYSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 553629) is trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate is C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC23C)C1.
What is the InChIKey of trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is MXJYLIZWFHAZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2Si/c1-8-21(2)15-12-18-17(16-21)10-11-19-22(18,3)13-9-14-23(19,4)20(24)25-26(5,6)7/h8,10,18-19H,1,9,11-16H2,2-7H3.
What are the key properties of trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 374.64 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 553629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).