4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone

C11H10O6 — CID 147748464

IUPAC4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
SMILESO=C1OC(=O)C2CCC1CC1C(=O)OC(=O)C21
InChIInChI=1S/C11H10O6/c12-8-4-1-2-5(9(13)16-8)7-6(3-4)10(14)17-11(7)15/h4-7H,1-3H2
InChIKeyOJNOAZRGGRAXIL-UHFFFAOYSA-N
MW238.19 g/mol
LogP-0.20
Rot. Bonds

About 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone

4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone (PubChem CID 147748464) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
PubChem CID147748464
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
SMILESO=C1OC(=O)C2CCC1CC1C(=O)OC(=O)C21
InChIInChI=1S/C11H10O6/c12-8-4-1-2-5(9(13)16-8)7-6(3-4)10(14)17-11(7)15/h4-7H,1-3H2
InChIKeyOJNOAZRGGRAXIL-UHFFFAOYSA-N
XLogP-0.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
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
(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
CID 59360171
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 12528306
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070

Frequently Asked Questions

What is the IUPAC name of 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
The IUPAC name of 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone (CID 147748464) is 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone.
What is the SMILES notation for 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
The canonical SMILES for 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone is O=C1OC(=O)C2CCC1CC1C(=O)OC(=O)C21.
What is the InChIKey of 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
The InChIKey is OJNOAZRGGRAXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c12-8-4-1-2-5(9(13)16-8)7-6(3-4)10(14)17-11(7)15/h4-7H,1-3H2.
What are the key properties of 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone has a molecular weight of 238.19 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone is sourced from PubChem (CID 147748464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).