3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde

C20H29BrO4Si — CID 139093562

IUPAC3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C1Br
InChIInChI=1S/C20H29BrO4Si/c1-20(2,3)26(5,6)25-15-8-9-16(21)18(12-15)24-19-11-14(13-22)7-10-17(19)23-4/h7,9-11,13,15,18H,8,12H2,1-6H3/t15-,18-/m0/s1
InChIKeyDLCSVDDCWKZVIB-YJBOKZPZSA-N
MW441.44 g/mol
LogP5.72
Rot. Bonds6

About 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde

3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde (PubChem CID 139093562) has the molecular formula C20H29BrO4Si and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde
PubChem CID139093562
Molecular FormulaC20H29BrO4Si
Molecular Weight441.44 g/mol
Exact Mass440.10
IUPAC Name3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C1Br
InChIInChI=1S/C20H29BrO4Si/c1-20(2,3)26(5,6)25-15-8-9-16(21)18(12-15)24-19-11-14(13-22)7-10-17(19)23-4/h7,9-11,13,15,18H,8,12H2,1-6H3/t15-,18-/m0/s1
InChIKeyDLCSVDDCWKZVIB-YJBOKZPZSA-N
XLogP5.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[tert-butyl(dimethyl)silyl]oxybenzaldehyde
CID 167732213
3-bromo-4-[tert-butyl(dimethyl)silyl]oxybenzaldehyde
CID 59470533
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
3-[tert-butyl(dimethyl)silyl]oxy-4-methylbenzaldehyde
CID 87059060
N-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methylidene]hydroxylamine
CID 72751377
bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide
CID 158018950
3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobenzaldehyde
CID 86598025
3-(2-hydroxycyclohexyl)oxy-4-methoxybenzaldehyde
CID 60883976
3,4-bis[[tert-butyl(dimethyl)silyl]oxy]benzaldehyde;piperidine
CID 87197183
4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylbenzaldehyde
CID 18352505

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde?
The IUPAC name of 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde (CID 139093562) is 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde is COc1ccc(C=O)cc1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C1Br.
What is the InChIKey of 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde?
The InChIKey is DLCSVDDCWKZVIB-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H29BrO4Si/c1-20(2,3)26(5,6)25-15-8-9-16(21)18(12-15)24-19-11-14(13-22)7-10-17(19)23-4/h7,9-11,13,15,18H,8,12H2,1-6H3/t15-,18-/m0/s1.
What are the key properties of 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde?
3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde has a molecular weight of 441.44 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde is sourced from PubChem (CID 139093562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).