(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone

C10H8O6 — CID 98043102

IUPAC(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@@H]3C[C@@H]12
InChIInChI=1S/C10H8O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyLJMPOXUWPWEILS-KVTDHHQDSA-N
MW224.17 g/mol
LogP-0.59
Rot. Bonds

About (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone

(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 98043102) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID98043102
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@@H]3C[C@@H]12
InChIInChI=1S/C10H8O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyLJMPOXUWPWEILS-KVTDHHQDSA-N
XLogP-0.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone with MolForge

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Related Compounds

3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
5-methylidene-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,7-trione
CID 90181079
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 98044487
3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone
CID 146954781
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
CID 87483610
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282

Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 98043102) is (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone is O=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@@H]3C[C@@H]12.
What is the InChIKey of (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is LJMPOXUWPWEILS-KVTDHHQDSA-N. The full InChI is InChI=1S/C10H8O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1.
What are the key properties of (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone?
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 224.17 g/mol, XLogP of -0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 98043102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).