ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate

C20H18O5 — CID 102052183

IUPACethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C(C=O)=C(c2ccccc2)Oc2ccc(C)cc21
InChIInChI=1S/C20H18O5/c1-3-24-19(22)20(23)15-11-13(2)9-10-17(15)25-18(16(20)12-21)14-7-5-4-6-8-14/h4-12,23H,3H2,1-2H3/t20-/m1/s1
InChIKeyUNBHPYDDXSGCOF-HXUWFJFHSA-N
MW338.36 g/mol
LogP2.75
Rot. Bonds4

About ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate

ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate (PubChem CID 102052183) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
PubChem CID102052183
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Nameethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C(C=O)=C(c2ccccc2)Oc2ccc(C)cc21
InChIInChI=1S/C20H18O5/c1-3-24-19(22)20(23)15-11-13(2)9-10-17(15)25-18(16(20)12-21)14-7-5-4-6-8-14/h4-12,23H,3H2,1-2H3/t20-/m1/s1
InChIKeyUNBHPYDDXSGCOF-HXUWFJFHSA-N
XLogP2.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate
CID 102052187
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CID 57320364
ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
CID 134927342
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CID 139070715
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl N-(2-formyl-4-methylphenyl)carbamate
CID 135178172
ethyl 5-(4-methylphenyl)-2-phenylfuran-3-carboxylate
CID 100921734
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl 4-methyl-2-oxo-6-phenylmethoxy-3H-chromene-4-carboxylate
CID 11302231
ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate
CID 57344143
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate?
The IUPAC name of ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate (CID 102052183) is ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate is CCOC(=O)[C@]1(O)C(C=O)=C(c2ccccc2)Oc2ccc(C)cc21.
What is the InChIKey of ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate?
The InChIKey is UNBHPYDDXSGCOF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18O5/c1-3-24-19(22)20(23)15-11-13(2)9-10-17(15)25-18(16(20)12-21)14-7-5-4-6-8-14/h4-12,23H,3H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate?
ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate is sourced from PubChem (CID 102052183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).