ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate

C20H24O5 — CID 46907003

IUPACethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C20H24O5/c1-4-24-18(22)20(23)10-14(13-8-6-5-7-9-13)17-15(21)11-19(2,3)12-16(17)25-20/h5-9,14,23H,4,10-12H2,1-3H3
InChIKeyMYWNHTJAAOYSEQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.09
Rot. Bonds3

About ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate

ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate (PubChem CID 46907003) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
PubChem CID46907003
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Nameethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C20H24O5/c1-4-24-18(22)20(23)10-14(13-8-6-5-7-9-13)17-15(21)11-19(2,3)12-16(17)25-20/h5-9,14,23H,4,10-12H2,1-3H3
InChIKeyMYWNHTJAAOYSEQ-UHFFFAOYSA-N
XLogP3.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
The IUPAC name of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate (CID 46907003) is ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate is CCOC(=O)C1(O)CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
The InChIKey is MYWNHTJAAOYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-24-18(22)20(23)10-14(13-8-6-5-7-9-13)17-15(21)11-19(2,3)12-16(17)25-20/h5-9,14,23H,4,10-12H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate is sourced from PubChem (CID 46907003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).