ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate

C19H22O3 — CID 102446817

IUPACethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C=C2C(=O)CCC[C@@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C19H22O3/c1-2-22-19(21)17-12-16-14(9-6-10-18(16)20)11-15(17)13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,2,6,9-11H2,1H3/t14-,15+,17-/m1/s1
InChIKeyIJBQVZASWDMKRP-HLLBOEOZSA-N
MW298.38 g/mol
LogP3.65
Rot. Bonds3

About ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate

ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate (PubChem CID 102446817) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate
PubChem CID102446817
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Nameethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C=C2C(=O)CCC[C@@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C19H22O3/c1-2-22-19(21)17-12-16-14(9-6-10-18(16)20)11-15(17)13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,2,6,9-11H2,1H3/t14-,15+,17-/m1/s1
InChIKeyIJBQVZASWDMKRP-HLLBOEOZSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate with MolForge

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Related Compounds

ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
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ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate
CID 155935899
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 102301673
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate (CID 102446817) is ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate is CCOC(=O)[C@@H]1C=C2C(=O)CCC[C@@H]2C[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate?
The InChIKey is IJBQVZASWDMKRP-HLLBOEOZSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-22-19(21)17-12-16-14(9-6-10-18(16)20)11-15(17)13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,2,6,9-11H2,1H3/t14-,15+,17-/m1/s1.
What are the key properties of ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate?
ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 102446817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).