ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate

C23H26O3 — CID 11268140

IUPACethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate
SMILESC=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1CC(C)(C)c1ccccc1
InChIInChI=1S/C23H26O3/c1-5-25-22(24)21-19(15-23(3,4)17-11-7-6-8-12-17)16(2)18-13-9-10-14-20(18)26-21/h6-14,19,21H,2,5,15H2,1,3-4H3/t19-,21+/m1/s1
InChIKeyRHEWMJYQLJYMCG-CTNGQTDRSA-N
MW350.46 g/mol
LogP5.01
Rot. Bonds5

About ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate

ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate (PubChem CID 11268140) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate
PubChem CID11268140
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Nameethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate
SMILESC=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1CC(C)(C)c1ccccc1
InChIInChI=1S/C23H26O3/c1-5-25-22(24)21-19(15-23(3,4)17-11-7-6-8-12-17)16(2)18-13-9-10-14-20(18)26-21/h6-14,19,21H,2,5,15H2,1,3-4H3/t19-,21+/m1/s1
InChIKeyRHEWMJYQLJYMCG-CTNGQTDRSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate (CID 11268140) is ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate is C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1CC(C)(C)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate?
The InChIKey is RHEWMJYQLJYMCG-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H26O3/c1-5-25-22(24)21-19(15-23(3,4)17-11-7-6-8-12-17)16(2)18-13-9-10-14-20(18)26-21/h6-14,19,21H,2,5,15H2,1,3-4H3/t19-,21+/m1/s1.
What are the key properties of ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate?
ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate is sourced from PubChem (CID 11268140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).