1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone

C27H36OSi — CID 15419448

IUPAC1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C27H36OSi/c1-21(28)27-18-12-11-13-22(27)19-25(20-27)29(26(2,3)4,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-10,14-17,22,25H,11-13,18-20H2,1-4H3/t22-,25+,27+/m0/s1
InChIKeyRTXROYLBYCMUOQ-GEWUYGHSSA-N
MW404.67 g/mol
LogP5.98
Rot. Bonds4

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

1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (PubChem CID 15419448) has the molecular formula C27H36OSi and a molecular weight of 404.67 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
PubChem CID15419448
Molecular FormulaC27H36OSi
Molecular Weight404.67 g/mol
Exact Mass404.25
IUPAC Name1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C27H36OSi/c1-21(28)27-18-12-11-13-22(27)19-25(20-27)29(26(2,3)4,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-10,14-17,22,25H,11-13,18-20H2,1-4H3/t22-,25+,27+/m0/s1
InChIKeyRTXROYLBYCMUOQ-GEWUYGHSSA-N
XLogP5.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (CID 15419448) is 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-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)C(C)(C)C)C2.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The InChIKey is RTXROYLBYCMUOQ-GEWUYGHSSA-N. The full InChI is InChI=1S/C27H36OSi/c1-21(28)27-18-12-11-13-22(27)19-25(20-27)29(26(2,3)4,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-10,14-17,22,25H,11-13,18-20H2,1-4H3/t22-,25+,27+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
1-[(2R,3aS,7aS)-2-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone has a molecular weight of 404.67 g/mol, XLogP of 5.98, 4 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-[tert-butyl(diphenyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone is sourced from PubChem (CID 15419448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).