4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C25H41F3O3Si — CID 68537197

IUPAC4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)[Si](OCCCC1CCCC2=CC(=O)C(C(=O)C(F)(F)F)CC21C)(C(C)C)C(C)C
InChIInChI=1S/C25H41F3O3Si/c1-16(2)32(17(3)4,18(5)6)31-13-9-12-19-10-8-11-20-14-22(29)21(15-24(19,20)7)23(30)25(26,27)28/h14,16-19,21H,8-13,15H2,1-7H3
InChIKeyKUSZIEAEXKBQKQ-UHFFFAOYSA-N
MW474.68 g/mol
LogP7.41
Rot. Bonds9

About 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 68537197) has the molecular formula C25H41F3O3Si and a molecular weight of 474.68 g/mol. Its IUPAC name is 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID68537197
Molecular FormulaC25H41F3O3Si
Molecular Weight474.68 g/mol
Exact Mass474.28
IUPAC Name4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)[Si](OCCCC1CCCC2=CC(=O)C(C(=O)C(F)(F)F)CC21C)(C(C)C)C(C)C
InChIInChI=1S/C25H41F3O3Si/c1-16(2)32(17(3)4,18(5)6)31-13-9-12-19-10-8-11-20-14-22(29)21(15-24(19,20)7)23(30)25(26,27)28/h14,16-19,21H,8-13,15H2,1-7H3
InChIKeyKUSZIEAEXKBQKQ-UHFFFAOYSA-N
XLogP7.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 68537197) is 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(C)[Si](OCCCC1CCCC2=CC(=O)C(C(=O)C(F)(F)F)CC21C)(C(C)C)C(C)C.
What is the InChIKey of 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is KUSZIEAEXKBQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3O3Si/c1-16(2)32(17(3)4,18(5)6)31-13-9-12-19-10-8-11-20-14-22(29)21(15-24(19,20)7)23(30)25(26,27)28/h14,16-19,21H,8-13,15H2,1-7H3.
What are the key properties of 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 474.68 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 68537197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).