(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde

C26H34O2Si — CID 102593766

IUPAC(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESC[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)C=O
InChIInChI=1S/C26H34O2Si/c1-21-18-22(16-17-26(21,5)20-27)19-28-29(25(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,20-21H,16-17,19H2,1-5H3/t21-,26+/m1/s1
InChIKeyJIZIOFNCBLHKIS-RLWLMLJZSA-N
MW406.64 g/mol
LogP5.12
Rot. Bonds6

About (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde

(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 102593766) has the molecular formula C26H34O2Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID102593766
Molecular FormulaC26H34O2Si
Molecular Weight406.64 g/mol
Exact Mass406.23
IUPAC Name(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESC[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)C=O
InChIInChI=1S/C26H34O2Si/c1-21-18-22(16-17-26(21,5)20-27)19-28-29(25(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,20-21H,16-17,19H2,1-5H3/t21-,26+/m1/s1
InChIKeyJIZIOFNCBLHKIS-RLWLMLJZSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate
CID 102593768
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;[1-(hydroxymethyl)cyclopropyl]methanol
CID 159943416
(3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde
CID 134923080
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 16655856
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
(1S,2R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylcyclopent-3-ene-1-carbaldehyde
CID 11155267
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde (CID 102593766) is (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde is C[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)C=O.
What is the InChIKey of (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is JIZIOFNCBLHKIS-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H34O2Si/c1-21-18-22(16-17-26(21,5)20-27)19-28-29(25(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,20-21H,16-17,19H2,1-5H3/t21-,26+/m1/s1.
What are the key properties of (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 406.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 102593766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).