4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C34H18O18 — CID 160511178

IUPAC4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3ccccc32)C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C16H12O6.C10H2O6.C8H4O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-4,9-11,13H,5-6H2;1-2H;1-4H
InChIKeyQTBHOJIQFPUSMO-UHFFFAOYSA-N
MW714.50 g/mol
LogP-0.83
Rot. Bonds1

About 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 160511178) has the molecular formula C34H18O18 and a molecular weight of 714.50 g/mol. Its IUPAC name is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID160511178
Molecular FormulaC34H18O18
Molecular Weight714.50 g/mol
Exact Mass714.05
IUPAC Name4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3ccccc32)C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C16H12O6.C10H2O6.C8H4O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-4,9-11,13H,5-6H2;1-2H;1-4H
InChIKeyQTBHOJIQFPUSMO-UHFFFAOYSA-N
XLogP-0.83
TPSA268.04 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.50
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 160511178) is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is O=C1CC(C2CC3C(=O)OC(=O)C3c3ccccc32)C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is QTBHOJIQFPUSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6.C10H2O6.C8H4O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-4,9-11,13H,5-6H2;1-2H;1-4H.
What are the key properties of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 714.50 g/mol, XLogP of -0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 160511178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).