ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate

C29H34O3Si — CID 11705236

IUPACethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C29H34O3Si/c1-5-31-28(30)22-16-18-23-20-25(21-24(23)19-17-22)32-33(29(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,22,25H,5,20-21H2,1-4H3
InChIKeyJAIMKQUDESPMAE-UHFFFAOYSA-N
MW458.67 g/mol
LogP5.33
Rot. Bonds6

About ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate

ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate (PubChem CID 11705236) has the molecular formula C29H34O3Si and a molecular weight of 458.67 g/mol. Its IUPAC name is ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
PubChem CID11705236
Molecular FormulaC29H34O3Si
Molecular Weight458.67 g/mol
Exact Mass458.23
IUPAC Nameethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C29H34O3Si/c1-5-31-28(30)22-16-18-23-20-25(21-24(23)19-17-22)32-33(29(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,22,25H,5,20-21H2,1-4H3
InChIKeyJAIMKQUDESPMAE-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 11590724
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11566123
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate?
The IUPAC name of ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate (CID 11705236) is ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate.
What is the SMILES notation for ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate?
The canonical SMILES for ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate is CCOC(=O)C1C=CC2=C(C=C1)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2.
What is the InChIKey of ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate?
The InChIKey is JAIMKQUDESPMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3Si/c1-5-31-28(30)22-16-18-23-20-25(21-24(23)19-17-22)32-33(29(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,22,25H,5,20-21H2,1-4H3.
What are the key properties of ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate?
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate has a molecular weight of 458.67 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate is sourced from PubChem (CID 11705236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).