ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate

C21H24Cl2O4 — CID 46186905

IUPACethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate
SMILESC=C(C)[C@H]1CC=C(C)[C@@]2(O)[C@@H]1[C@H](c1ccc(Cl)cc1Cl)O[C@@H]2C(=O)OCC
InChIInChI=1S/C21H24Cl2O4/c1-5-26-20(24)19-21(25)12(4)6-8-14(11(2)3)17(21)18(27-19)15-9-7-13(22)10-16(15)23/h6-7,9-10,14,17-19,25H,2,5,8H2,1,3-4H3/t14-,17+,18+,19-,21-/m1/s1
InChIKeyXWJUUCKNDMNKNX-ZLZXIGQQSA-N
MW411.33 g/mol
LogP4.89
Rot. Bonds4

About ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate

ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate (PubChem CID 46186905) has the molecular formula C21H24Cl2O4 and a molecular weight of 411.33 g/mol. Its IUPAC name is ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate
PubChem CID46186905
Molecular FormulaC21H24Cl2O4
Molecular Weight411.33 g/mol
Exact Mass410.11
IUPAC Nameethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate
SMILESC=C(C)[C@H]1CC=C(C)[C@@]2(O)[C@@H]1[C@H](c1ccc(Cl)cc1Cl)O[C@@H]2C(=O)OCC
InChIInChI=1S/C21H24Cl2O4/c1-5-26-20(24)19-21(25)12(4)6-8-14(11(2)3)17(21)18(27-19)15-9-7-13(22)10-16(15)23/h6-7,9-10,14,17-19,25H,2,5,8H2,1,3-4H3/t14-,17+,18+,19-,21-/m1/s1
InChIKeyXWJUUCKNDMNKNX-ZLZXIGQQSA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate?
The IUPAC name of ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate (CID 46186905) is ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate is C=C(C)[C@H]1CC=C(C)[C@@]2(O)[C@@H]1[C@H](c1ccc(Cl)cc1Cl)O[C@@H]2C(=O)OCC.
What is the InChIKey of ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate?
The InChIKey is XWJUUCKNDMNKNX-ZLZXIGQQSA-N. The full InChI is InChI=1S/C21H24Cl2O4/c1-5-26-20(24)19-21(25)12(4)6-8-14(11(2)3)17(21)18(27-19)15-9-7-13(22)10-16(15)23/h6-7,9-10,14,17-19,25H,2,5,8H2,1,3-4H3/t14-,17+,18+,19-,21-/m1/s1.
What are the key properties of ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate?
ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate has a molecular weight of 411.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,3aS,4S,7aS)-3-(2,4-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate is sourced from PubChem (CID 46186905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).