(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde

C27H34O3Si — CID 11430470

IUPAC(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@]1(C=O)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O3Si/c1-7-23-26(5,6)24-22(18-27(23,19-28)29-24)30-31(25(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h7-17,19,22-24H,1,18H2,2-6H3/t22-,23-,24-,27-/m0/s1
InChIKeyQLLGFSYXKCMJTG-TTZMFTMZSA-N
MW434.65 g/mol
LogP4.50
Rot. Bonds6

About (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde

(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 11430470) has the molecular formula C27H34O3Si and a molecular weight of 434.65 g/mol. Its IUPAC name is (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID11430470
Molecular FormulaC27H34O3Si
Molecular Weight434.65 g/mol
Exact Mass434.23
IUPAC Name(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@]1(C=O)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O3Si/c1-7-23-26(5,6)24-22(18-27(23,19-28)29-24)30-31(25(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h7-17,19,22-24H,1,18H2,2-6H3/t22-,23-,24-,27-/m0/s1
InChIKeyQLLGFSYXKCMJTG-TTZMFTMZSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde with MolForge

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Related Compounds

[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate
CID 15974333
[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate
CID 11411434
(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 11072899
(3aS,4R,6S,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 102191385
(3aR,5S,6R,6aR)-6-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11224080
cis-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carbaldehyde
CID 58018792
3-[tert-butyl(diphenyl)silyl]oxy-4-ethenylpyrrolidine-1-carboxylic acid
CID 67033690
[(S)-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-[4-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]-2-ethenylcyclohexen-1-yl]methyl] acetate
CID 101189794
2-[2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]-2-oxoacetaldehyde
CID 171085570
[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-[4-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]-2-(hydroxymethyl)cyclohexen-1-yl]methyl] acetate
CID 24939739
2-[4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-2-oxoacetaldehyde
CID 171085563
4-[(4R,5R)-4,5-bis(ethenyl)-2-prop-2-enyl-1,3-dioxolan-2-yl]butoxy-tert-butyl-diphenylsilane
CID 101179874

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde (CID 11430470) is (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde is C=C[C@H]1C(C)(C)[C@H]2O[C@]1(C=O)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is QLLGFSYXKCMJTG-TTZMFTMZSA-N. The full InChI is InChI=1S/C27H34O3Si/c1-7-23-26(5,6)24-22(18-27(23,19-28)29-24)30-31(25(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h7-17,19,22-24H,1,18H2,2-6H3/t22-,23-,24-,27-/m0/s1.
What are the key properties of (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 434.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 11430470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).