2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one

C25H29BrO4Si — CID 15543714

IUPAC2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Br)=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H29BrO4Si/c1-24(2,3)31(19-12-8-6-9-13-19,20-14-10-7-11-15-20)30-18-21-23(26)22(27)16-17-25(21,28-4)29-5/h6-17H,18H2,1-5H3
InChIKeyDPUDCWRGBDTREI-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.34
Rot. Bonds7

About 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one

2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 15543714) has the molecular formula C25H29BrO4Si and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID15543714
Molecular FormulaC25H29BrO4Si
Molecular Weight501.49 g/mol
Exact Mass500.10
IUPAC Name2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Br)=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H29BrO4Si/c1-24(2,3)31(19-12-8-6-9-13-19,20-14-10-7-11-15-20)30-18-21-23(26)22(27)16-17-25(21,28-4)29-5/h6-17H,18H2,1-5H3
InChIKeyDPUDCWRGBDTREI-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 16655856
(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 86086582
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-pyridin-2-one
CID 59410156
2-bromo-6-[[tert-butyl(diphenyl)silyl]oxymethyl]aniline
CID 153278666
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
CID 134831815
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 11014406
tert-butyl-hex-3-ynoxy-diphenylsilane
CID 10860665

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 15543714) is 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C(Br)=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is DPUDCWRGBDTREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrO4Si/c1-24(2,3)31(19-12-8-6-9-13-19,20-14-10-7-11-15-20)30-18-21-23(26)22(27)16-17-25(21,28-4)29-5/h6-17H,18H2,1-5H3.
What are the key properties of 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 501.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).