[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate

C25H32O5Si — CID 22571575

IUPAC[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCC1(C)CCC(O)c2cc(C(=O)Oc3ccc(C(=O)OCC[Si](C)(C)C)cc3)ccc21
InChIInChI=1S/C25H32O5Si/c1-25(2)13-12-22(26)20-16-18(8-11-21(20)25)24(28)30-19-9-6-17(7-10-19)23(27)29-14-15-31(3,4)5/h6-11,16,22,26H,12-15H2,1-5H3
InChIKeyNAEYHEJFIRMVKL-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.51
Rot. Bonds6

About [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate

[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 22571575) has the molecular formula C25H32O5Si and a molecular weight of 440.61 g/mol. Its IUPAC name is [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
PubChem CID22571575
Molecular FormulaC25H32O5Si
Molecular Weight440.61 g/mol
Exact Mass440.20
IUPAC Name[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCC1(C)CCC(O)c2cc(C(=O)Oc3ccc(C(=O)OCC[Si](C)(C)C)cc3)ccc21
InChIInChI=1S/C25H32O5Si/c1-25(2)13-12-22(26)20-16-18(8-11-21(20)25)24(28)30-19-9-6-17(7-10-19)23(27)29-14-15-31(3,4)5/h6-11,16,22,26H,12-15H2,1-5H3
InChIKeyNAEYHEJFIRMVKL-UHFFFAOYSA-N
XLogP5.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate
CID 22641982
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 5,5-dimethyl-8-propan-2-yl-6H-naphthalene-2-carboxylate
CID 56979766
2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 54412444
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
ethyl 6-[(8R)-8-[butyl(dimethyl)silyl]oxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]naphthalene-2-carboxylate
CID 67718968
2-trimethylsilylethyl 4-(2-chloro-2-oxoethyl)benzoate
CID 10804066
ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate
CID 22571587
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155

Frequently Asked Questions

What is the IUPAC name of [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
The IUPAC name of [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 22571575) is [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate.
What is the SMILES notation for [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
The canonical SMILES for [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate is CC1(C)CCC(O)c2cc(C(=O)Oc3ccc(C(=O)OCC[Si](C)(C)C)cc3)ccc21.
What is the InChIKey of [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
The InChIKey is NAEYHEJFIRMVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5Si/c1-25(2)13-12-22(26)20-16-18(8-11-21(20)25)24(28)30-19-9-6-17(7-10-19)23(27)29-14-15-31(3,4)5/h6-11,16,22,26H,12-15H2,1-5H3.
What are the key properties of [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 440.61 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 22571575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).