ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

C30H34O3Si — CID 102311250

IUPACethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2CCC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34O3Si/c1-5-32-29(31)27-22-24-15-13-12-14-23(24)20-21-28(27)33-34(30(2,3)4,25-16-8-6-9-17-25)26-18-10-7-11-19-26/h6-19,22,28H,5,20-21H2,1-4H3
InChIKeyZSZWIFPEIRFDSZ-UHFFFAOYSA-N
MW470.69 g/mol
LogP5.52
Rot. Bonds6

About ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (PubChem CID 102311250) has the molecular formula C30H34O3Si and a molecular weight of 470.69 g/mol. Its IUPAC name is ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
PubChem CID102311250
Molecular FormulaC30H34O3Si
Molecular Weight470.69 g/mol
Exact Mass470.23
IUPAC Nameethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2CCC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34O3Si/c1-5-32-29(31)27-22-24-15-13-12-14-23(24)20-21-28(27)33-34(30(2,3)4,25-16-8-6-9-17-25)26-18-10-7-11-19-26/h6-19,22,28H,5,20-21H2,1-4H3
InChIKeyZSZWIFPEIRFDSZ-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.52
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

[(1R,2R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl] carbamate
CID 140845775
ethyl 1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]imidazole-4-carboxylate
CID 71223442
ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate
CID 89187762
ethyl (5R,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650097
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 11590724
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11705236

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The IUPAC name of ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (CID 102311250) is ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.
What is the SMILES notation for ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The canonical SMILES for ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is CCOC(=O)C1=Cc2ccccc2CCC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The InChIKey is ZSZWIFPEIRFDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O3Si/c1-5-32-29(31)27-22-24-15-13-12-14-23(24)20-21-28(27)33-34(30(2,3)4,25-16-8-6-9-17-25)26-18-10-7-11-19-26/h6-19,22,28H,5,20-21H2,1-4H3.
What are the key properties of ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate has a molecular weight of 470.69 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is sourced from PubChem (CID 102311250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).