3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one

C24H30O3Si — CID 12013360

IUPAC3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one
SMILESC[Si](C)(C)C1(Cc2ccccc2)OC2(CCCCC2c2ccccc2)OC1=O
InChIInChI=1S/C24H30O3Si/c1-28(2,3)24(18-19-12-6-4-7-13-19)22(25)26-23(27-24)17-11-10-16-21(23)20-14-8-5-9-15-20/h4-9,12-15,21H,10-11,16-18H2,1-3H3
InChIKeyIJHBJMCICOSQML-UHFFFAOYSA-N
MW394.59 g/mol
LogP5.47
Rot. Bonds4

About 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one

3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one (PubChem CID 12013360) has the molecular formula C24H30O3Si and a molecular weight of 394.59 g/mol. Its IUPAC name is 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one
PubChem CID12013360
Molecular FormulaC24H30O3Si
Molecular Weight394.59 g/mol
Exact Mass394.20
IUPAC Name3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one
SMILESC[Si](C)(C)C1(Cc2ccccc2)OC2(CCCCC2c2ccccc2)OC1=O
InChIInChI=1S/C24H30O3Si/c1-28(2,3)24(18-19-12-6-4-7-13-19)22(25)26-23(27-24)17-11-10-16-21(23)20-14-8-5-9-15-20/h4-9,12-15,21H,10-11,16-18H2,1-3H3
InChIKeyIJHBJMCICOSQML-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 55.47
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 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one (CID 12013360) is 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one is C[Si](C)(C)C1(Cc2ccccc2)OC2(CCCCC2c2ccccc2)OC1=O.
What is the InChIKey of 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one?
The InChIKey is IJHBJMCICOSQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3Si/c1-28(2,3)24(18-19-12-6-4-7-13-19)22(25)26-23(27-24)17-11-10-16-21(23)20-14-8-5-9-15-20/h4-9,12-15,21H,10-11,16-18H2,1-3H3.
What are the key properties of 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one?
3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one has a molecular weight of 394.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-phenyl-3-trimethylsilyl-1,4-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 12013360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).