(3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione

C13H14O4 — CID 73330299

IUPAC(3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione
SMILESO=C1CCC2=C(CC1)C[C@H]1C(=O)OC(=O)[C@H]1C2
InChIInChI=1S/C13H14O4/c14-9-3-1-7-5-10-11(6-8(7)2-4-9)13(16)17-12(10)15/h10-11H,1-6H2/t10-,11+
InChIKeyLFHMDXJUEYGTBZ-PHIMTYICSA-N
MW234.25 g/mol
LogP1.54
Rot. Bonds

About (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione

(3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione (PubChem CID 73330299) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione.

Molecular Properties

Compound Name(3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione
PubChem CID73330299
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione
SMILESO=C1CCC2=C(CC1)C[C@H]1C(=O)OC(=O)[C@H]1C2
InChIInChI=1S/C13H14O4/c14-9-3-1-7-5-10-11(6-8(7)2-4-9)13(16)17-12(10)15/h10-11H,1-6H2/t10-,11+
InChIKeyLFHMDXJUEYGTBZ-PHIMTYICSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride
CID 226297
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Cis-1,2-dimethylcyclohexene-4,5-dicarboxylic anhydride
CID 12239094
6-Methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54374520
6,7-Dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 244764
cis-5-Isopropyl-1,3,3a,4,7,7a-hexahydro-1,3-isobenzofurandione
CID 556585
4,5,6,7-Tetraethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 12169766
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-cis-2,3-dicarboxylate
CID 73330306
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-trans-2,3-dicarboxylate
CID 73330311
18-Oxatricyclo[14.3.0.0(3,14)]nonadec-3(14)-en-17,19-dione
CID 621618
(3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 95359678
4,5,6-Trimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 3089263

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione?
The IUPAC name of (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione (CID 73330299) is (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione.
What is the SMILES notation for (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione?
The canonical SMILES for (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione is O=C1CCC2=C(CC1)C[C@H]1C(=O)OC(=O)[C@H]1C2.
What is the InChIKey of (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione?
The InChIKey is LFHMDXJUEYGTBZ-PHIMTYICSA-N. The full InChI is InChI=1S/C13H14O4/c14-9-3-1-7-5-10-11(6-8(7)2-4-9)13(16)17-12(10)15/h10-11H,1-6H2/t10-,11+.
What are the key properties of (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione?
(3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione has a molecular weight of 234.25 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f][2]benzofuran-1,3,7-trione is sourced from PubChem (CID 73330299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).