(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one

C17H18O2 — CID 134969389

IUPAC(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCc1ccccc1/C=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C17H18O2/c1-12-5-3-4-6-13(12)9-14-11-19-17(2)8-7-15(18)10-16(14)17/h3-9,16H,10-11H2,1-2H3/b14-9+/t16-,17-/m0/s1
InChIKeySKKKWXPPXPMFSZ-KMHDYCCVSA-N
MW254.33 g/mol
LogP3.31
Rot. Bonds1

About (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one

(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 134969389) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID134969389
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCc1ccccc1/C=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C17H18O2/c1-12-5-3-4-6-13(12)9-14-11-19-17(2)8-7-15(18)10-16(14)17/h3-9,16H,10-11H2,1-2H3/b14-9+/t16-,17-/m0/s1
InChIKeySKKKWXPPXPMFSZ-KMHDYCCVSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one (CID 134969389) is (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one is Cc1ccccc1/C=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12.
What is the InChIKey of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is SKKKWXPPXPMFSZ-KMHDYCCVSA-N. The full InChI is InChI=1S/C17H18O2/c1-12-5-3-4-6-13(12)9-14-11-19-17(2)8-7-15(18)10-16(14)17/h3-9,16H,10-11H2,1-2H3/b14-9+/t16-,17-/m0/s1.
What are the key properties of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 254.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 134969389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).