[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate

C12H12O5 — CID 102452527

IUPAC[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
SMILESC=C1C(=O)O[C@@]2(COC(C)=O)C=CC(=O)C[C@@H]12
InChIInChI=1S/C12H12O5/c1-7-10-5-9(14)3-4-12(10,17-11(7)15)6-16-8(2)13/h3-4,10H,1,5-6H2,2H3/t10-,12+/m0/s1
InChIKeyFXNNWZLYXZUUNS-CMPLNLGQSA-N
MW236.22 g/mol
LogP0.55
Rot. Bonds2

About [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate

[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate (PubChem CID 102452527) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
PubChem CID102452527
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
SMILESC=C1C(=O)O[C@@]2(COC(C)=O)C=CC(=O)C[C@@H]12
InChIInChI=1S/C12H12O5/c1-7-10-5-9(14)3-4-12(10,17-11(7)15)6-16-8(2)13/h3-4,10H,1,5-6H2,2H3/t10-,12+/m0/s1
InChIKeyFXNNWZLYXZUUNS-CMPLNLGQSA-N
XLogP0.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
The IUPAC name of [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate (CID 102452527) is [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate.
What is the SMILES notation for [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
The canonical SMILES for [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate is C=C1C(=O)O[C@@]2(COC(C)=O)C=CC(=O)C[C@@H]12.
What is the InChIKey of [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
The InChIKey is FXNNWZLYXZUUNS-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H12O5/c1-7-10-5-9(14)3-4-12(10,17-11(7)15)6-16-8(2)13/h3-4,10H,1,5-6H2,2H3/t10-,12+/m0/s1.
What are the key properties of [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate has a molecular weight of 236.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate is sourced from PubChem (CID 102452527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).