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

C18H18O4 — CID 70697490

IUPAC[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
SMILESCC(=O)O/C(=C1\CO[C@]2(C)C=CC(=O)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H18O4/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/h3-9,16H,10-11H2,1-2H3/b17-15+/t16-,18-/m1/s1
InChIKeyYSSLTZMNJYIUEZ-RDBNGCDTSA-N
MW298.34 g/mol
LogP2.89
Rot. Bonds2

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

[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate (PubChem CID 70697490) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
PubChem CID70697490
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
SMILESCC(=O)O/C(=C1\CO[C@]2(C)C=CC(=O)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H18O4/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/h3-9,16H,10-11H2,1-2H3/b17-15+/t16-,18-/m1/s1
InChIKeyYSSLTZMNJYIUEZ-RDBNGCDTSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
The IUPAC name of [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate (CID 70697490) is [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate.
What is the SMILES notation for [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
The canonical SMILES for [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate is CC(=O)O/C(=C1\CO[C@]2(C)C=CC(=O)C[C@H]12)c1ccccc1.
What is the InChIKey of [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
The InChIKey is YSSLTZMNJYIUEZ-RDBNGCDTSA-N. The full InChI is InChI=1S/C18H18O4/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/h3-9,16H,10-11H2,1-2H3/b17-15+/t16-,18-/m1/s1.
What are the key properties of [(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate?
[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 2.89, 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-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate is sourced from PubChem (CID 70697490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).