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

C12H12O4 — CID 11830960

IUPAC(3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
SMILESC=C[C@]12C(=O)OC[C@H]1CC=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+/m1/s1
InChIKeyMPTZILSKBPXKAD-FDOIEUKUSA-N
MW220.22 g/mol
LogP0.83
Rot. Bonds1

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

(3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione (PubChem CID 11830960) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione.

Molecular Properties

Compound Name(3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
PubChem CID11830960
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
SMILESC=C[C@]12C(=O)OC[C@H]1CC=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+/m1/s1
InChIKeyMPTZILSKBPXKAD-FDOIEUKUSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aspergide
CID 139590553
Differolide
CID 196611
Glaucanic acid
CID 101306742
(1R,2S,3S,8R,9S,12S)-8-dodecyl-3,12-dimethyl-9-[(1E)-tetradec-1-en-1-yl]-4,11-dioxatricyclo[7.3.0.0,⁶]dodec-6-ene-5,10-dione (6)
CID 86766309
(1R,2S,3S,8R,9S,12S)-8-dodecyl-3,12-dimethyl-9-[(1E)-pentadec-1-en-1-yl]-4,11-dioxatricyclo[7.3.0.0,⁶]dodec-6-ene-5,10-dione (7)
CID 86766310
(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 134864163
(3R,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 172014447
(3R,9S,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 172014844
(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 10966037
4-(2-Oxo-2,5-dihydro-3-furanyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one
CID 91704726
4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 573980
(7E)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 12310229

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
The IUPAC name of (3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione (CID 11830960) is (3aS,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 (3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
The canonical SMILES for (3aS,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)OC[C@H]1CC=C1C(=O)OC[C@@H]12.
What is the InChIKey of (3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
The InChIKey is MPTZILSKBPXKAD-FDOIEUKUSA-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+/m1/s1.
What are the key properties of (3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione?
(3aS,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 (3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione is sourced from PubChem (CID 11830960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).