(3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione

C17H14O4 — CID 90912552

IUPAC(3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESO=C1C[C@H]2C(C(=O)C=Cc3ccccc3)C(=O)C=C[C@H]2O1
InChIInChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,17H,10H2/t12-,15-,17?/m1/s1
InChIKeyKCIHQDOSOUQQMB-FIOAXKIRSA-N
MW282.30 g/mol
LogP1.96
Rot. Bonds3

About (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione

(3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 90912552) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione
PubChem CID90912552
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESO=C1C[C@H]2C(C(=O)C=Cc3ccccc3)C(=O)C=C[C@H]2O1
InChIInChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,17H,10H2/t12-,15-,17?/m1/s1
InChIKeyKCIHQDOSOUQQMB-FIOAXKIRSA-N
XLogP1.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione (CID 90912552) is (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione is O=C1C[C@H]2C(C(=O)C=Cc3ccccc3)C(=O)C=C[C@H]2O1.
What is the InChIKey of (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is KCIHQDOSOUQQMB-FIOAXKIRSA-N. The full InChI is InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,17H,10H2/t12-,15-,17?/m1/s1.
What are the key properties of (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
(3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 282.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 90912552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).