[6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate

C30H32O4Si — CID 10552890

IUPAC[6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate
SMILESCC(=C=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C30H32O4Si/c1-24(28(31)23-33-29(32)25-16-8-5-9-17-25)15-14-22-34-35(30(2,3)4,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-14,16-21H,22-23H2,1-4H3
InChIKeySXMCXBCUMCGVCN-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.09
Rot. Bonds9

About [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate

[6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate (PubChem CID 10552890) has the molecular formula C30H32O4Si and a molecular weight of 484.67 g/mol. Its IUPAC name is [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate.

Molecular Properties

Compound Name[6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate
PubChem CID10552890
Molecular FormulaC30H32O4Si
Molecular Weight484.67 g/mol
Exact Mass484.21
IUPAC Name[6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate
SMILESCC(=C=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C30H32O4Si/c1-24(28(31)23-33-29(32)25-16-8-5-9-17-25)15-14-22-34-35(30(2,3)4,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-14,16-21H,22-23H2,1-4H3
InChIKeySXMCXBCUMCGVCN-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl 2-methylpropanoate
CID 66656955
[(Z,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-carbamoyloxy-3-fluorohex-2-enyl] benzoate
CID 172792551
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
CID 134889501
O-[(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-enyl]hydroxylamine
CID 24808385
[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
CID 142743872
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
CID 10768955
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
CID 15942434
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 46192380
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036

Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate?
The IUPAC name of [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate (CID 10552890) is [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate.
What is the SMILES notation for [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate?
The canonical SMILES for [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate is CC(=C=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)COC(=O)c1ccccc1.
What is the InChIKey of [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate?
The InChIKey is SXMCXBCUMCGVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4Si/c1-24(28(31)23-33-29(32)25-16-8-5-9-17-25)15-14-22-34-35(30(2,3)4,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-14,16-21H,22-23H2,1-4H3.
What are the key properties of [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate?
[6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate has a molecular weight of 484.67 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-2-oxohexa-3,4-dienyl] benzoate is sourced from PubChem (CID 10552890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).