(3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione

C12H14O3 — CID 102452528

IUPAC(3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@@]2(C)C(C)=CC(=O)C[C@@]12C
InChIInChI=1S/C12H14O3/c1-7-5-9(13)6-11(3)8(2)10(14)15-12(7,11)4/h5H,2,6H2,1,3-4H3/t11-,12-/m0/s1
InChIKeyABXHMOPFDMXDTB-RYUDHWBXSA-N
MW206.24 g/mol
LogP1.78
Rot. Bonds

About (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione

(3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione (PubChem CID 102452528) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione
PubChem CID102452528
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@@]2(C)C(C)=CC(=O)C[C@@]12C
InChIInChI=1S/C12H14O3/c1-7-5-9(13)6-11(3)8(2)10(14)15-12(7,11)4/h5H,2,6H2,1,3-4H3/t11-,12-/m0/s1
InChIKeyABXHMOPFDMXDTB-RYUDHWBXSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione (CID 102452528) is (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione is C=C1C(=O)O[C@@]2(C)C(C)=CC(=O)C[C@@]12C.
What is the InChIKey of (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione?
The InChIKey is ABXHMOPFDMXDTB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-5-9(13)6-11(3)8(2)10(14)15-12(7,11)4/h5H,2,6H2,1,3-4H3/t11-,12-/m0/s1.
What are the key properties of (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione?
(3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione has a molecular weight of 206.24 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione is sourced from PubChem (CID 102452528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).