9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid

C28H30O3Si — CID 70270383

IUPAC9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid
SMILESCC(C)(C)[Si](OC1CC=C(C(=O)O)Cc2ccccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O3Si/c1-28(2,3)32(23-13-6-4-7-14-23,24-15-8-5-9-16-24)31-26-19-18-22(27(29)30)20-21-12-10-11-17-25(21)26/h4-18,26H,19-20H2,1-3H3,(H,29,30)
InChIKeyUFUUOBFRTQDUJV-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.26
Rot. Bonds5

About 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid

9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid (PubChem CID 70270383) has the molecular formula C28H30O3Si and a molecular weight of 442.63 g/mol. Its IUPAC name is 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid.

Molecular Properties

Compound Name9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid
PubChem CID70270383
Molecular FormulaC28H30O3Si
Molecular Weight442.63 g/mol
Exact Mass442.20
IUPAC Name9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid
SMILESCC(C)(C)[Si](OC1CC=C(C(=O)O)Cc2ccccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O3Si/c1-28(2,3)32(23-13-6-4-7-14-23,24-15-8-5-9-16-24)31-26-19-18-22(27(29)30)20-21-12-10-11-17-25(21)26/h4-18,26H,19-20H2,1-3H3,(H,29,30)
InChIKeyUFUUOBFRTQDUJV-UHFFFAOYSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea
CID 71608774
tert-butyl-(3-oxabicyclo[3.2.1]octan-8-yloxy)-diphenylsilane
CID 171553746
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methoxycarbonylcyclopent-2-en-1-yl]-dimethylsulfanium
CID 23256427
methyl (4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(dimethylamino)cyclopentene-1-carboxylate
CID 23256423
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid?
The IUPAC name of 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid (CID 70270383) is 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid.
What is the SMILES notation for 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid?
The canonical SMILES for 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid is CC(C)(C)[Si](OC1CC=C(C(=O)O)Cc2ccccc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid?
The InChIKey is UFUUOBFRTQDUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3Si/c1-28(2,3)32(23-13-6-4-7-14-23,24-15-8-5-9-16-24)31-26-19-18-22(27(29)30)20-21-12-10-11-17-25(21)26/h4-18,26H,19-20H2,1-3H3,(H,29,30).
What are the key properties of 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid?
9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid has a molecular weight of 442.63 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulene-6-carboxylic acid is sourced from PubChem (CID 70270383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).