2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde

C33H42O4Si — CID 45258725

IUPAC2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde
SMILESC=CCC1=C(OC)C(CC=O)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC)=C(CC=C)C1
InChIInChI=1S/C33H42O4Si/c1-8-16-26-24-27(17-9-2)31(36-7)33(22-23-34,30(26)35-6)25-37-38(32(3,4)5,28-18-12-10-13-19-28)29-20-14-11-15-21-29/h8-15,18-21,23H,1-2,16-17,22,24-25H2,3-7H3
InChIKeyZWABFODVAIFQEV-UHFFFAOYSA-N
MW530.78 g/mol
LogP6.50
Rot. Bonds13

About 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde

2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde (PubChem CID 45258725) has the molecular formula C33H42O4Si and a molecular weight of 530.78 g/mol. Its IUPAC name is 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde
PubChem CID45258725
Molecular FormulaC33H42O4Si
Molecular Weight530.78 g/mol
Exact Mass530.29
IUPAC Name2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde
SMILESC=CCC1=C(OC)C(CC=O)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC)=C(CC=C)C1
InChIInChI=1S/C33H42O4Si/c1-8-16-26-24-27(17-9-2)31(36-7)33(22-23-34,30(26)35-6)25-37-38(32(3,4)5,28-18-12-10-13-19-28)29-20-14-11-15-21-29/h8-15,18-21,23H,1-2,16-17,22,24-25H2,3-7H3
InChIKeyZWABFODVAIFQEV-UHFFFAOYSA-N
XLogP6.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 56.50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780
tert-butyl-[(2-methylthiiran-2-yl)methoxy]-diphenylsilane
CID 140876888
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enal
CID 11089492
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;[1-(hydroxymethyl)cyclopropyl]methanol
CID 159943416
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 135075131
2-[1-benzyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperidin-4-yl]acetaldehyde
CID 59714908
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
tert-butyl-[(4-ethenylcyclohexyl)methoxy]-diphenylsilane
CID 156858499
octasodium;bis((2R,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate);bis((2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate);bis((2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate);bis((2S,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate)
CID 159440773
(2S,3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2-methoxyoxolan-3-ol
CID 99772772

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde?
The IUPAC name of 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde (CID 45258725) is 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde?
The canonical SMILES for 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde is C=CCC1=C(OC)C(CC=O)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC)=C(CC=C)C1.
What is the InChIKey of 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde?
The InChIKey is ZWABFODVAIFQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O4Si/c1-8-16-26-24-27(17-9-2)31(36-7)33(22-23-34,30(26)35-6)25-37-38(32(3,4)5,28-18-12-10-13-19-28)29-20-14-11-15-21-29/h8-15,18-21,23H,1-2,16-17,22,24-25H2,3-7H3.
What are the key properties of 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde?
2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde has a molecular weight of 530.78 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxy-3,5-bis(prop-2-enyl)cyclohexa-2,5-dien-1-yl]acetaldehyde is sourced from PubChem (CID 45258725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).