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

C23H38O2Si — CID 91749939

IUPACtrimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@]1(C)CCC2C(C=CC3[C@]2(C)CCC[C@@]3(C)C(=O)O[Si](C)(C)C)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/h8,10-11,17-19H,1,9,12-16H2,2-7H3/t17?,18?,19?,21-,22-,23-/m1/s1
InChIKeyUEVGEVZFCZBAQZ-HHYUGBOQSA-N
MW374.64 g/mol
LogP6.36
Rot. Bonds3

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

trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 91749939) has the molecular formula C23H38O2Si and a molecular weight of 374.64 g/mol. Its IUPAC name is trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID91749939
Molecular FormulaC23H38O2Si
Molecular Weight374.64 g/mol
Exact Mass374.26
IUPAC Nametrimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@]1(C)CCC2C(C=CC3[C@]2(C)CCC[C@@]3(C)C(=O)O[Si](C)(C)C)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/h8,10-11,17-19H,1,9,12-16H2,2-7H3/t17?,18?,19?,21-,22-,23-/m1/s1
InChIKeyUEVGEVZFCZBAQZ-HHYUGBOQSA-N
XLogP6.36
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 ≤ 56.36
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 (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 91749939) is trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate is C=C[C@]1(C)CCC2C(C=CC3[C@]2(C)CCC[C@@]3(C)C(=O)O[Si](C)(C)C)C1.
What is the InChIKey of trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is UEVGEVZFCZBAQZ-HHYUGBOQSA-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/h8,10-11,17-19H,1,9,12-16H2,2-7H3/t17?,18?,19?,21-,22-,23-/m1/s1.
What are the key properties of trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 374.64 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 91749939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).