ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

C18H20O5 — CID 101474960

IUPACethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCCOC(=O)C1(O)C[C@H](c2ccccc2)C2=C(CCCC2=O)O1
InChIInChI=1S/C18H20O5/c1-2-22-17(20)18(21)11-13(12-7-4-3-5-8-12)16-14(19)9-6-10-15(16)23-18/h3-5,7-8,13,21H,2,6,9-11H2,1H3/t13-,18?/m1/s1
InChIKeyKDZOISBMLHQWTL-YJJYDOSJSA-N
MW316.35 g/mol
LogP2.45
Rot. Bonds3

About ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (PubChem CID 101474960) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
PubChem CID101474960
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Nameethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCCOC(=O)C1(O)C[C@H](c2ccccc2)C2=C(CCCC2=O)O1
InChIInChI=1S/C18H20O5/c1-2-22-17(20)18(21)11-13(12-7-4-3-5-8-12)16-14(19)9-6-10-15(16)23-18/h3-5,7-8,13,21H,2,6,9-11H2,1H3/t13-,18?/m1/s1
InChIKeyKDZOISBMLHQWTL-YJJYDOSJSA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate with MolForge

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Related Compounds

2-[3-(3-Methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxyacetic acid
CID 263534
5-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
CID 14235025
Benzenebutanoic acid, gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 21290548
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-(4-fluorophenyl)heptanoic acid
CID 44311063
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-phenylheptanoic acid
CID 44311014
Ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907003
Ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907005
Ethyl 4-(4-fluorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907006
Ethyl 4-(4-bromophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907033
ethyl 3-(3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 53370513
ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate
CID 53386833
Diethyl 4-(4-fluorophenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
CID 73673569

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The IUPAC name of ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (CID 101474960) is ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.
What is the SMILES notation for ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The canonical SMILES for ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is CCOC(=O)C1(O)C[C@H](c2ccccc2)C2=C(CCCC2=O)O1.
What is the InChIKey of ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The InChIKey is KDZOISBMLHQWTL-YJJYDOSJSA-N. The full InChI is InChI=1S/C18H20O5/c1-2-22-17(20)18(21)11-13(12-7-4-3-5-8-12)16-14(19)9-6-10-15(16)23-18/h3-5,7-8,13,21H,2,6,9-11H2,1H3/t13-,18?/m1/s1.
What are the key properties of ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is sourced from PubChem (CID 101474960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).