[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate

C14H18O4 — CID 102482035

IUPAC[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)C[C@@]12C
InChIInChI=1S/C14H18O4/c1-9(18-10(2)15)12-8-17-14(4)6-5-11(16)7-13(12,14)3/h5-6H,7-8H2,1-4H3/b12-9+/t13-,14-/m0/s1
InChIKeyMNPPXIZVIVJIQH-ZJTSMVRJSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds1

About [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate

[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate (PubChem CID 102482035) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
PubChem CID102482035
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)C[C@@]12C
InChIInChI=1S/C14H18O4/c1-9(18-10(2)15)12-8-17-14(4)6-5-11(16)7-13(12,14)3/h5-6H,7-8H2,1-4H3/b12-9+/t13-,14-/m0/s1
InChIKeyMNPPXIZVIVJIQH-ZJTSMVRJSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate with MolForge

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Related Compounds

[(1Z)-1-[(3aR,7aR)-6,7a-dimethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687089
[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70689164
ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968200
ethyl (4R)-2,4-dimethyl-8-oxo-4-(trifluoromethyl)-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate
CID 168351697
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
[(1Z)-1-[(3aS,7aS)-6,7a-dimethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482032
[(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482036
[(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482037
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
(3aS,7aS)-3a,7a-dimethyl-3-methylidene-4H-1-benzofuran-2,5-dione
CID 162398436
ethyl (E)-3-((3aS,7aR)-3a-methyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408925

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate (CID 102482035) is [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)C[C@@]12C.
What is the InChIKey of [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
The InChIKey is MNPPXIZVIVJIQH-ZJTSMVRJSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(18-10(2)15)12-8-17-14(4)6-5-11(16)7-13(12,14)3/h5-6H,7-8H2,1-4H3/b12-9+/t13-,14-/m0/s1.
What are the key properties of [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 102482035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).