[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone

C29H40O3Si — CID 101428155

IUPAC[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(C(=O)c3ccccc3)C3(O[Si](C)(C)C(C)(C)C)CCCCC23)cc1
InChIInChI=1S/C29H40O3Si/c1-28(2,3)33(5,6)32-29-19-11-10-14-25(29)24(21-15-17-23(31-4)18-16-21)20-26(29)27(30)22-12-8-7-9-13-22/h7-9,12-13,15-18,24-26H,10-11,14,19-20H2,1-6H3
InChIKeyGMRHPTOMYNDJGR-UHFFFAOYSA-N
MW464.72 g/mol
LogP7.63
Rot. Bonds6

About [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone

[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone (PubChem CID 101428155) has the molecular formula C29H40O3Si and a molecular weight of 464.72 g/mol. Its IUPAC name is [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone
PubChem CID101428155
Molecular FormulaC29H40O3Si
Molecular Weight464.72 g/mol
Exact Mass464.27
IUPAC Name[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(C(=O)c3ccccc3)C3(O[Si](C)(C)C(C)(C)C)CCCCC23)cc1
InChIInChI=1S/C29H40O3Si/c1-28(2,3)33(5,6)32-29-19-11-10-14-25(29)24(21-15-17-23(31-4)18-16-21)20-26(29)27(30)22-12-8-7-9-13-22/h7-9,12-13,15-18,24-26H,10-11,14,19-20H2,1-6H3
InChIKeyGMRHPTOMYNDJGR-UHFFFAOYSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone?
The IUPAC name of [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone (CID 101428155) is [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone.
What is the SMILES notation for [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone?
The canonical SMILES for [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone is COc1ccc(C2CC(C(=O)c3ccccc3)C3(O[Si](C)(C)C(C)(C)C)CCCCC23)cc1.
What is the InChIKey of [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone?
The InChIKey is GMRHPTOMYNDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3Si/c1-28(2,3)33(5,6)32-29-19-11-10-14-25(29)24(21-15-17-23(31-4)18-16-21)20-26(29)27(30)22-12-8-7-9-13-22/h7-9,12-13,15-18,24-26H,10-11,14,19-20H2,1-6H3.
What are the key properties of [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone?
[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone has a molecular weight of 464.72 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone is sourced from PubChem (CID 101428155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).