(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

C16H16O2 — CID 134842665

IUPAC(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C\c1ccccc1)CO2
InChIInChI=1S/C16H16O2/c1-16-8-7-14(17)10-15(16)13(11-18-16)9-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/b13-9-/t15-,16-/m0/s1
InChIKeyCZNYEBORUALUBJ-IJVTXNRDSA-N
MW240.30 g/mol
LogP3.00
Rot. Bonds1

About (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 134842665) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
PubChem CID134842665
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C\c1ccccc1)CO2
InChIInChI=1S/C16H16O2/c1-16-8-7-14(17)10-15(16)13(11-18-16)9-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/b13-9-/t15-,16-/m0/s1
InChIKeyCZNYEBORUALUBJ-IJVTXNRDSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (CID 134842665) is (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is C[C@]12C=CC(=O)C[C@H]1/C(=C\c1ccccc1)CO2.
What is the InChIKey of (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is CZNYEBORUALUBJ-IJVTXNRDSA-N. The full InChI is InChI=1S/C16H16O2/c1-16-8-7-14(17)10-15(16)13(11-18-16)9-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/b13-9-/t15-,16-/m0/s1.
What are the key properties of (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 240.30 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 134842665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).