ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate

C35H51NO4Si — CID 66762031

IUPACethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](O)c2c(C(C)C)nc3c(c2C2C=CCC2)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1
InChIInChI=1S/C35H51NO4Si/c1-11-39-33(38)25-18-16-24(17-19-25)32(37)30-28(23-14-12-13-15-23)29-26(36-31(30)22(2)3)20-35(7,8)21-27(29)40-41(9,10)34(4,5)6/h12,14,16-19,22-23,27,32,37H,11,13,15,20-21H2,1-10H3/t23?,27?,32-/m1/s1
InChIKeyWCZYNRISVQPQIE-IKXBFRDRSA-N
MW577.88 g/mol
LogP8.93
Rot. Bonds8

About ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate

ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate (PubChem CID 66762031) has the molecular formula C35H51NO4Si and a molecular weight of 577.88 g/mol. Its IUPAC name is ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate
PubChem CID66762031
Molecular FormulaC35H51NO4Si
Molecular Weight577.88 g/mol
Exact Mass577.36
IUPAC Nameethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](O)c2c(C(C)C)nc3c(c2C2C=CCC2)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1
InChIInChI=1S/C35H51NO4Si/c1-11-39-33(38)25-18-16-24(17-19-25)32(37)30-28(23-14-12-13-15-23)29-26(36-31(30)22(2)3)20-35(7,8)21-27(29)40-41(9,10)34(4,5)6/h12,14,16-19,22-23,27,32,37H,11,13,15,20-21H2,1-10H3/t23?,27?,32-/m1/s1
InChIKeyWCZYNRISVQPQIE-IKXBFRDRSA-N
XLogP8.93
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.88
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate?
The IUPAC name of ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate (CID 66762031) is ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate?
The canonical SMILES for ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate is CCOC(=O)c1ccc([C@@H](O)c2c(C(C)C)nc3c(c2C2C=CCC2)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1.
What is the InChIKey of ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate?
The InChIKey is WCZYNRISVQPQIE-IKXBFRDRSA-N. The full InChI is InChI=1S/C35H51NO4Si/c1-11-39-33(38)25-18-16-24(17-19-25)32(37)30-28(23-14-12-13-15-23)29-26(36-31(30)22(2)3)20-35(7,8)21-27(29)40-41(9,10)34(4,5)6/h12,14,16-19,22-23,27,32,37H,11,13,15,20-21H2,1-10H3/t23?,27?,32-/m1/s1.
What are the key properties of ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate?
ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate has a molecular weight of 577.88 g/mol, XLogP of 8.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzoate is sourced from PubChem (CID 66762031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).