(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione

C10H10O4 — CID 11321480

IUPAC(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione
SMILESO=C1C[C@H]2[C@@H]3CC(=O)O[C@@H]3C=C[C@H]2O1
InChIInChI=1S/C10H10O4/c11-9-3-5-6-4-10(12)14-8(6)2-1-7(5)13-9/h1-2,5-8H,3-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyMQBOADYKXJDCRX-RULNZFCNSA-N
MW194.19 g/mol
LogP0.42
Rot. Bonds

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

(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione (PubChem CID 11321480) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione
PubChem CID11321480
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione
SMILESO=C1C[C@H]2[C@@H]3CC(=O)O[C@@H]3C=C[C@H]2O1
InChIInChI=1S/C10H10O4/c11-9-3-5-6-4-10(12)14-8(6)2-1-7(5)13-9/h1-2,5-8H,3-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyMQBOADYKXJDCRX-RULNZFCNSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
CID 5321813
3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 12368300
rac-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
CID 165981806
[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428
cis 3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 11205783
Methyl 5-oxanorbornene-2-carboxylate
CID 22020023
Spiro[furan-3(2H),5'-[2]oxabicyclo[2.2.2]oct[7]ene]-2,3'-dione, 4,5-dihydro-
CID 375585
4,11-Dioxatricyclo[6.2.1.02,6]undec-9-ene-3,5-dione
CID 285932
(3aR,7aS)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 11116133
4,8-Dioxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 85365068
(1S,4R,8S,9R,12S)-9-hydroxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-3-one
CID 133638082

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione?
The IUPAC name of (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione (CID 11321480) is (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione?
The canonical SMILES for (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione is O=C1C[C@H]2[C@@H]3CC(=O)O[C@@H]3C=C[C@H]2O1.
What is the InChIKey of (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione?
The InChIKey is MQBOADYKXJDCRX-RULNZFCNSA-N. The full InChI is InChI=1S/C10H10O4/c11-9-3-5-6-4-10(12)14-8(6)2-1-7(5)13-9/h1-2,5-8H,3-4H2/t5-,6-,7+,8+/m0/s1.
What are the key properties of (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione?
(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione has a molecular weight of 194.19 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione is sourced from PubChem (CID 11321480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).