(3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione

C11H14O5 — CID 14901565

IUPAC(3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione
SMILESCO[C@H]1CC(=O)C[C@@]2(C)C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C11H14O5/c1-10-5-6(12)4-7(15-3)11(10,2)9(14)16-8(10)13/h7H,4-5H2,1-3H3/t7-,10-,11+/m0/s1
InChIKeyFNNQAXLKLKOIPR-BKDNQFJXSA-N
MW226.23 g/mol
LogP0.46
Rot. Bonds1

About (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione

(3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione (PubChem CID 14901565) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione.

Molecular Properties

Compound Name(3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione
PubChem CID14901565
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione
SMILESCO[C@H]1CC(=O)C[C@@]2(C)C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C11H14O5/c1-10-5-6(12)4-7(15-3)11(10,2)9(14)16-8(10)13/h7H,4-5H2,1-3H3/t7-,10-,11+/m0/s1
InChIKeyFNNQAXLKLKOIPR-BKDNQFJXSA-N
XLogP0.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione?
The IUPAC name of (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione (CID 14901565) is (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione.
What is the SMILES notation for (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione?
The canonical SMILES for (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione is CO[C@H]1CC(=O)C[C@@]2(C)C(=O)OC(=O)[C@@]12C.
What is the InChIKey of (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione?
The InChIKey is FNNQAXLKLKOIPR-BKDNQFJXSA-N. The full InChI is InChI=1S/C11H14O5/c1-10-5-6(12)4-7(15-3)11(10,2)9(14)16-8(10)13/h7H,4-5H2,1-3H3/t7-,10-,11+/m0/s1.
What are the key properties of (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione?
(3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione has a molecular weight of 226.23 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione is sourced from PubChem (CID 14901565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).