[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate

C22H40O4Si — CID 18666353

IUPAC[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate
SMILESCCC(CC)(O[Si](C)(C)C)C(=O)OC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C22H40O4Si/c1-8-22(9-2,26-27(5,6)7)20(24)25-15-16(3)17-12-13-18-19(23)11-10-14-21(17,18)4/h16-18H,8-15H2,1-7H3/t16-,17-,18+,21-/m1/s1
InChIKeyPRFOHPUQBJCBMQ-DCXXXQMHSA-N
MW396.64 g/mol
LogP5.36
Rot. Bonds8

About [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate

[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate (PubChem CID 18666353) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate
PubChem CID18666353
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate
SMILESCCC(CC)(O[Si](C)(C)C)C(=O)OC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C22H40O4Si/c1-8-22(9-2,26-27(5,6)7)20(24)25-15-16(3)17-12-13-18-19(23)11-10-14-21(17,18)4/h16-18H,8-15H2,1-7H3/t16-,17-,18+,21-/m1/s1
InChIKeyPRFOHPUQBJCBMQ-DCXXXQMHSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate?
The IUPAC name of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate (CID 18666353) is [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate.
What is the SMILES notation for [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate?
The canonical SMILES for [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate is CCC(CC)(O[Si](C)(C)C)C(=O)OC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate?
The InChIKey is PRFOHPUQBJCBMQ-DCXXXQMHSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-8-22(9-2,26-27(5,6)7)20(24)25-15-16(3)17-12-13-18-19(23)11-10-14-21(17,18)4/h16-18H,8-15H2,1-7H3/t16-,17-,18+,21-/m1/s1.
What are the key properties of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate?
[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate has a molecular weight of 396.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-ethyl-2-trimethylsilyloxybutanoate is sourced from PubChem (CID 18666353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).