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

C14H18O5 — CID 102482037

IUPAC[(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCOC1=CC(=O)C[C@H]2/C(=C(\C)OC(C)=O)CO[C@@]12C
InChIInChI=1S/C14H18O5/c1-8(19-9(2)15)11-7-18-14(3)12(11)5-10(16)6-13(14)17-4/h6,12H,5,7H2,1-4H3/b11-8+/t12-,14+/m0/s1
InChIKeyYGHZAVKZABBOGV-RBDCFEFUSA-N
MW266.29 g/mol
LogP1.73
Rot. Bonds2

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

[(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (PubChem CID 102482037) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
PubChem CID102482037
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCOC1=CC(=O)C[C@H]2/C(=C(\C)OC(C)=O)CO[C@@]12C
InChIInChI=1S/C14H18O5/c1-8(19-9(2)15)11-7-18-14(3)12(11)5-10(16)6-13(14)17-4/h6,12H,5,7H2,1-4H3/b11-8+/t12-,14+/m0/s1
InChIKeyYGHZAVKZABBOGV-RBDCFEFUSA-N
XLogP1.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (CID 102482037) is [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is COC1=CC(=O)C[C@H]2/C(=C(\C)OC(C)=O)CO[C@@]12C.
What is the InChIKey of [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The InChIKey is YGHZAVKZABBOGV-RBDCFEFUSA-N. The full InChI is InChI=1S/C14H18O5/c1-8(19-9(2)15)11-7-18-14(3)12(11)5-10(16)6-13(14)17-4/h6,12H,5,7H2,1-4H3/b11-8+/t12-,14+/m0/s1.
What are the key properties of [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
[(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate has a molecular weight of 266.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 102482037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).