3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one

C20H25F3O2Si — CID 156625558

IUPAC3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
SMILESCC(C)[Si]1(C(C)C)CC2CC(=O)C(c3ccc(C(F)(F)F)cc3)=C2CO1
InChIInChI=1S/C20H25F3O2Si/c1-12(2)26(13(3)4)11-15-9-18(24)19(17(15)10-25-26)14-5-7-16(8-6-14)20(21,22)23/h5-8,12-13,15H,9-11H2,1-4H3
InChIKeyUOEIZWUERCGHMI-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.84
Rot. Bonds3

About 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one

3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one (PubChem CID 156625558) has the molecular formula C20H25F3O2Si and a molecular weight of 382.50 g/mol. Its IUPAC name is 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one.

Molecular Properties

Compound Name3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
PubChem CID156625558
Molecular FormulaC20H25F3O2Si
Molecular Weight382.50 g/mol
Exact Mass382.16
IUPAC Name3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
SMILESCC(C)[Si]1(C(C)C)CC2CC(=O)C(c3ccc(C(F)(F)F)cc3)=C2CO1
InChIInChI=1S/C20H25F3O2Si/c1-12(2)26(13(3)4)11-15-9-18(24)19(17(15)10-25-26)14-5-7-16(8-6-14)20(21,22)23/h5-8,12-13,15H,9-11H2,1-4H3
InChIKeyUOEIZWUERCGHMI-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The IUPAC name of 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one (CID 156625558) is 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one.
What is the SMILES notation for 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The canonical SMILES for 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one is CC(C)[Si]1(C(C)C)CC2CC(=O)C(c3ccc(C(F)(F)F)cc3)=C2CO1.
What is the InChIKey of 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The InChIKey is UOEIZWUERCGHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O2Si/c1-12(2)26(13(3)4)11-15-9-18(24)19(17(15)10-25-26)14-5-7-16(8-6-14)20(21,22)23/h5-8,12-13,15H,9-11H2,1-4H3.
What are the key properties of 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one has a molecular weight of 382.50 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yl)-7-[4-(trifluoromethyl)phenyl]-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one is sourced from PubChem (CID 156625558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).