ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate

C19H22O3 — CID 155935899

IUPACethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1C=C(c2ccccc2)C2CCCCC2C1=O
InChIInChI=1S/C19H22O3/c1-2-22-19(21)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(17)20/h3-5,8-9,12,14-15,17H,2,6-7,10-11H2,1H3
InChIKeyXTUKNJNGBQHZSN-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.64
Rot. Bonds3

About ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate

ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate (PubChem CID 155935899) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate
PubChem CID155935899
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Nameethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1C=C(c2ccccc2)C2CCCCC2C1=O
InChIInChI=1S/C19H22O3/c1-2-22-19(21)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(17)20/h3-5,8-9,12,14-15,17H,2,6-7,10-11H2,1H3
InChIKeyXTUKNJNGBQHZSN-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate?
The IUPAC name of ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate (CID 155935899) is ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate is CCOC(=O)C1C=C(c2ccccc2)C2CCCCC2C1=O.
What is the InChIKey of ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate?
The InChIKey is XTUKNJNGBQHZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-22-19(21)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(17)20/h3-5,8-9,12,14-15,17H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate?
ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 155935899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).