(8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione

C12H12O4 — CID 11085316

IUPAC(8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
SMILESC=C[C@]12C(=O)OCC1CC=C1C(=O)OC[C@@H]12
InChIInChI=1S/C12H12O4/c1-2-12-7(5-16-11(12)14)3-4-8-9(12)6-15-10(8)13/h2,4,7,9H,1,3,5-6H2/t7?,9-,12-/m0/s1
InChIKeyMPTZILSKBPXKAD-RONJSDBNSA-N
MW220.22 g/mol
LogP0.83
Rot. Bonds1

About (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione

(8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione (PubChem CID 11085316) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione.

Molecular Properties

Compound Name(8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
PubChem CID11085316
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
SMILESC=C[C@]12C(=O)OCC1CC=C1C(=O)OC[C@@H]12
InChIInChI=1S/C12H12O4/c1-2-12-7(5-16-11(12)14)3-4-8-9(12)6-15-10(8)13/h2,4,7,9H,1,3,5-6H2/t7?,9-,12-/m0/s1
InChIKeyMPTZILSKBPXKAD-RONJSDBNSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
The IUPAC name of (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione (CID 11085316) is (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione.
What is the SMILES notation for (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
The canonical SMILES for (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione is C=C[C@]12C(=O)OCC1CC=C1C(=O)OC[C@@H]12.
What is the InChIKey of (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
The InChIKey is MPTZILSKBPXKAD-RONJSDBNSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-12-7(5-16-11(12)14)3-4-8-9(12)6-15-10(8)13/h2,4,7,9H,1,3,5-6H2/t7?,9-,12-/m0/s1.
What are the key properties of (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
(8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione has a molecular weight of 220.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione is sourced from PubChem (CID 11085316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).