(3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one

C16H25NO2Si — CID 100983703

IUPAC(3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one
SMILESCN1C[C@@H]2CC=C[C@H](CCO)[C@]2(C#C[Si](C)(C)C)C1=O
InChIInChI=1S/C16H25NO2Si/c1-17-12-14-7-5-6-13(8-10-18)16(14,15(17)19)9-11-20(2,3)4/h5-6,13-14,18H,7-8,10,12H2,1-4H3/t13-,14+,16+/m1/s1
InChIKeyUMFCLUJLBHKESG-YCPHGPKFSA-N
MW291.47 g/mol
LogP1.90
Rot. Bonds2

About (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one

(3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one (PubChem CID 100983703) has the molecular formula C16H25NO2Si and a molecular weight of 291.47 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one
PubChem CID100983703
Molecular FormulaC16H25NO2Si
Molecular Weight291.47 g/mol
Exact Mass291.17
IUPAC Name(3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one
SMILESCN1C[C@@H]2CC=C[C@H](CCO)[C@]2(C#C[Si](C)(C)C)C1=O
InChIInChI=1S/C16H25NO2Si/c1-17-12-14-7-5-6-13(8-10-18)16(14,15(17)19)9-11-20(2,3)4/h5-6,13-14,18H,7-8,10,12H2,1-4H3/t13-,14+,16+/m1/s1
InChIKeyUMFCLUJLBHKESG-YCPHGPKFSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one?
The IUPAC name of (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one (CID 100983703) is (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one.
What is the SMILES notation for (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one?
The canonical SMILES for (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one is CN1C[C@@H]2CC=C[C@H](CCO)[C@]2(C#C[Si](C)(C)C)C1=O.
What is the InChIKey of (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one?
The InChIKey is UMFCLUJLBHKESG-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H25NO2Si/c1-17-12-14-7-5-6-13(8-10-18)16(14,15(17)19)9-11-20(2,3)4/h5-6,13-14,18H,7-8,10,12H2,1-4H3/t13-,14+,16+/m1/s1.
What are the key properties of (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one?
(3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one has a molecular weight of 291.47 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one is sourced from PubChem (CID 100983703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).