(3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one

C16H16O2 — CID 10610079

IUPAC(3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC/C(=C1\C(=O)O[C@@H]2C=CCC[C@H]12)c1ccccc1
InChIInChI=1S/C16H16O2/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)18-16(15)17/h2-4,6-8,10,13-14H,5,9H2,1H3/b15-11+/t13-,14+/m0/s1
InChIKeyXENWNKYKQCSNOZ-MBEGTZBVSA-N
MW240.30 g/mol
LogP3.35
Rot. Bonds1

About (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one

(3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 10610079) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID10610079
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC/C(=C1\C(=O)O[C@@H]2C=CCC[C@H]12)c1ccccc1
InChIInChI=1S/C16H16O2/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)18-16(15)17/h2-4,6-8,10,13-14H,5,9H2,1H3/b15-11+/t13-,14+/m0/s1
InChIKeyXENWNKYKQCSNOZ-MBEGTZBVSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 10610079) is (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one is C/C(=C1\C(=O)O[C@@H]2C=CCC[C@H]12)c1ccccc1.
What is the InChIKey of (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is XENWNKYKQCSNOZ-MBEGTZBVSA-N. The full InChI is InChI=1S/C16H16O2/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)18-16(15)17/h2-4,6-8,10,13-14H,5,9H2,1H3/b15-11+/t13-,14+/m0/s1.
What are the key properties of (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 240.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 10610079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).