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

C21H26O5 — CID 53495215

IUPACethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2ccc(C(C)C)cc2)C2=C(O1)C(=O)CCC2
InChIInChI=1S/C21H26O5/c1-4-25-20(23)21(24)12-17(15-10-8-14(9-11-15)13(2)3)16-6-5-7-18(22)19(16)26-21/h8-11,13,17,24H,4-7,12H2,1-3H3/t17-,21+/m0/s1
InChIKeyLJGCWCWDGDOVIP-LAUBAEHRSA-N
MW358.43 g/mol
LogP3.57
Rot. Bonds4

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

ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate (PubChem CID 53495215) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate
PubChem CID53495215
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nameethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2ccc(C(C)C)cc2)C2=C(O1)C(=O)CCC2
InChIInChI=1S/C21H26O5/c1-4-25-20(23)21(24)12-17(15-10-8-14(9-11-15)13(2)3)16-6-5-7-18(22)19(16)26-21/h8-11,13,17,24H,4-7,12H2,1-3H3/t17-,21+/m0/s1
InChIKeyLJGCWCWDGDOVIP-LAUBAEHRSA-N
XLogP3.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 72666625
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918
ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate
CID 118351348
methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
CID 102491815
diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
CID 126685726
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl 2-(4-propan-2-ylphenyl)morpholine-4-carboxylate
CID 110364133
(4R)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2,8-dione
CID 132851470
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135925055
benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6981498

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate (CID 53495215) is ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate is CCOC(=O)[C@@]1(O)C[C@@H](c2ccc(C(C)C)cc2)C2=C(O1)C(=O)CCC2.
What is the InChIKey of ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate?
The InChIKey is LJGCWCWDGDOVIP-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-25-20(23)21(24)12-17(15-10-8-14(9-11-15)13(2)3)16-6-5-7-18(22)19(16)26-21/h8-11,13,17,24H,4-7,12H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate?
ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate is sourced from PubChem (CID 53495215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).