(3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

C18H20O3 — CID 122393187

IUPAC(3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESCOc1cc(/C=C2/CO[C@]3(C)C=CC(=O)C[C@H]23)ccc1C
InChIInChI=1S/C18H20O3/c1-12-4-5-13(9-17(12)20-3)8-14-11-21-18(2)7-6-15(19)10-16(14)18/h4-9,16H,10-11H2,1-3H3/b14-8-/t16-,18-/m1/s1
InChIKeyMNRUOPQCGIJOEH-IKLXKRTCSA-N
MW284.36 g/mol
LogP3.32
Rot. Bonds2

About (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

(3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 122393187) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
PubChem CID122393187
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESCOc1cc(/C=C2/CO[C@]3(C)C=CC(=O)C[C@H]23)ccc1C
InChIInChI=1S/C18H20O3/c1-12-4-5-13(9-17(12)20-3)8-14-11-21-18(2)7-6-15(19)10-16(14)18/h4-9,16H,10-11H2,1-3H3/b14-8-/t16-,18-/m1/s1
InChIKeyMNRUOPQCGIJOEH-IKLXKRTCSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (CID 122393187) is (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is COc1cc(/C=C2/CO[C@]3(C)C=CC(=O)C[C@H]23)ccc1C.
What is the InChIKey of (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is MNRUOPQCGIJOEH-IKLXKRTCSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-4-5-13(9-17(12)20-3)8-14-11-21-18(2)7-6-15(19)10-16(14)18/h4-9,16H,10-11H2,1-3H3/b14-8-/t16-,18-/m1/s1.
What are the key properties of (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 284.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 122393187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).