[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate

C18H20O4 — CID 70689165

IUPAC[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
SMILESCC(=O)O/C(=C1\CO[C@]2(C)CCC(=O)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H20O4/c1-12(19)22-17(13-6-4-3-5-7-13)15-11-21-18(2)9-8-14(20)10-16(15)18/h3-7,16H,8-11H2,1-2H3/b17-15+/t16-,18-/m1/s1
InChIKeyYWBFVNYNLDUIAQ-RDBNGCDTSA-N
MW300.35 g/mol
LogP3.12
Rot. Bonds2

About [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate

[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate (PubChem CID 70689165) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
PubChem CID70689165
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
SMILESCC(=O)O/C(=C1\CO[C@]2(C)CCC(=O)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H20O4/c1-12(19)22-17(13-6-4-3-5-7-13)15-11-21-18(2)9-8-14(20)10-16(15)18/h3-7,16H,8-11H2,1-2H3/b17-15+/t16-,18-/m1/s1
InChIKeyYWBFVNYNLDUIAQ-RDBNGCDTSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate 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 [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
The IUPAC name of [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate (CID 70689165) is [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate.
What is the SMILES notation for [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
The canonical SMILES for [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate is CC(=O)O/C(=C1\CO[C@]2(C)CCC(=O)C[C@H]12)c1ccccc1.
What is the InChIKey of [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
The InChIKey is YWBFVNYNLDUIAQ-RDBNGCDTSA-N. The full InChI is InChI=1S/C18H20O4/c1-12(19)22-17(13-6-4-3-5-7-13)15-11-21-18(2)9-8-14(20)10-16(15)18/h3-7,16H,8-11H2,1-2H3/b17-15+/t16-,18-/m1/s1.
What are the key properties of [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate has a molecular weight of 300.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4,6,7-tetrahydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate is sourced from PubChem (CID 70689165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).