1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone

C29H32OSi — CID 11058978

IUPAC1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32OSi/c1-23(30)29-20-12-11-13-24(29)21-28(22-29)31(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-10,14-19,24,28H,11-13,20-22H2,1H3/t24-,28+,29+/m0/s1
InChIKeyGPPUKSIPWYTRLJ-TUMTZTIRSA-N
MW424.66 g/mol
LogP5.09
Rot. Bonds5

About 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone

1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (PubChem CID 11058978) has the molecular formula C29H32OSi and a molecular weight of 424.66 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
PubChem CID11058978
Molecular FormulaC29H32OSi
Molecular Weight424.66 g/mol
Exact Mass424.22
IUPAC Name1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32OSi/c1-23(30)29-20-12-11-13-24(29)21-28(22-29)31(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-10,14-19,24,28H,11-13,20-22H2,1H3/t24-,28+,29+/m0/s1
InChIKeyGPPUKSIPWYTRLJ-TUMTZTIRSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.66
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (CID 11058978) is 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone is CC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The InChIKey is GPPUKSIPWYTRLJ-TUMTZTIRSA-N. The full InChI is InChI=1S/C29H32OSi/c1-23(30)29-20-12-11-13-24(29)21-28(22-29)31(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-10,14-19,24,28H,11-13,20-22H2,1H3/t24-,28+,29+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone has a molecular weight of 424.66 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-triphenylsilyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone is sourced from PubChem (CID 11058978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).