(3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione

C10H12O4 — CID 139039739

IUPAC(3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione
SMILESO=C1C[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@@H]2O1
InChIInChI=1S/C10H12O4/c11-9-3-5-6-4-10(12)14-8(6)2-1-7(5)13-9/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyDEMNEDKOYYNESD-NGJRWZKOSA-N
MW196.20 g/mol
LogP0.64
Rot. Bonds

About (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione

(3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione (PubChem CID 139039739) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione
PubChem CID139039739
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione
SMILESO=C1C[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@@H]2O1
InChIInChI=1S/C10H12O4/c11-9-3-5-6-4-10(12)14-8(6)2-1-7(5)13-9/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyDEMNEDKOYYNESD-NGJRWZKOSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione?
The IUPAC name of (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione (CID 139039739) is (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione?
The canonical SMILES for (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione is O=C1C[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@@H]2O1.
What is the InChIKey of (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione?
The InChIKey is DEMNEDKOYYNESD-NGJRWZKOSA-N. The full InChI is InChI=1S/C10H12O4/c11-9-3-5-6-4-10(12)14-8(6)2-1-7(5)13-9/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1.
What are the key properties of (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione?
(3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione has a molecular weight of 196.20 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8aR,8bR)-1,3a,4,5,5a,8,8a,8b-octahydrofuro[3,2-e][1]benzofuran-2,7-dione is sourced from PubChem (CID 139039739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).