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

C18H18O4 — CID 70684928

IUPAC[(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@]2(c3ccccc3)C=CC(=O)C[C@H]12
InChIInChI=1S/C18H18O4/c1-12(22-13(2)19)16-11-21-18(14-6-4-3-5-7-14)9-8-15(20)10-17(16)18/h3-9,17H,10-11H2,1-2H3/b16-12+/t17-,18+/m1/s1
InChIKeyDPTONBAWVXDDME-QYWGPIJCSA-N
MW298.34 g/mol
LogP2.89
Rot. Bonds2

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

[(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (PubChem CID 70684928) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
PubChem CID70684928
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@]2(c3ccccc3)C=CC(=O)C[C@H]12
InChIInChI=1S/C18H18O4/c1-12(22-13(2)19)16-11-21-18(14-6-4-3-5-7-14)9-8-15(20)10-17(16)18/h3-9,17H,10-11H2,1-2H3/b16-12+/t17-,18+/m1/s1
InChIKeyDPTONBAWVXDDME-QYWGPIJCSA-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 [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (CID 70684928) is [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\CO[C@]2(c3ccccc3)C=CC(=O)C[C@H]12.
What is the InChIKey of [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The InChIKey is DPTONBAWVXDDME-QYWGPIJCSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(22-13(2)19)16-11-21-18(14-6-4-3-5-7-14)9-8-15(20)10-17(16)18/h3-9,17H,10-11H2,1-2H3/b16-12+/t17-,18+/m1/s1.
What are the key properties of [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
[(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] 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 [(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 70684928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).