ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate

C19H20O5 — CID 15209456

IUPACethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccco2)CC1c1ccccc1
InChIInChI=1S/C19H20O5/c1-2-23-18(21)17-14(13-7-4-3-5-8-13)11-19(22,12-15(17)20)16-9-6-10-24-16/h3-10,14,17,22H,2,11-12H2,1H3
InChIKeyIXANWRUDUUMKAD-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate

ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 15209456) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
PubChem CID15209456
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Nameethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccco2)CC1c1ccccc1
InChIInChI=1S/C19H20O5/c1-2-23-18(21)17-14(13-7-4-3-5-8-13)11-19(22,12-15(17)20)16-9-6-10-24-16/h3-10,14,17,22H,2,11-12H2,1H3
InChIKeyIXANWRUDUUMKAD-UHFFFAOYSA-N
XLogP2.79
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate (CID 15209456) is ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(O)(c2ccco2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is IXANWRUDUUMKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-2-23-18(21)17-14(13-7-4-3-5-8-13)11-19(22,12-15(17)20)16-9-6-10-24-16/h3-10,14,17,22H,2,11-12H2,1H3.
What are the key properties of ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 15209456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).