(2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione

C20H24O6 — CID 139203045

IUPAC(2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1OC(=O)[C@H]2C3CCC(CC3)[C@@H]12.O=C1OC(=O)[C@H]2C3CCC(CC3)[C@@H]12
InChIInChI=1S/2C10H12O3/c2*11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h2*5-8H,1-4H2/t2*5?,6?,7-,8+
InChIKeyMKXWULMIVMCUSW-QXLQSTNCSA-N
MW360.41 g/mol
LogP2.24
Rot. Bonds

About (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione

(2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 139203045) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID139203045
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1OC(=O)[C@H]2C3CCC(CC3)[C@@H]12.O=C1OC(=O)[C@H]2C3CCC(CC3)[C@@H]12
InChIInChI=1S/2C10H12O3/c2*11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h2*5-8H,1-4H2/t2*5?,6?,7-,8+
InChIKeyMKXWULMIVMCUSW-QXLQSTNCSA-N
XLogP2.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione (CID 139203045) is (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione is O=C1OC(=O)[C@H]2C3CCC(CC3)[C@@H]12.O=C1OC(=O)[C@H]2C3CCC(CC3)[C@@H]12.
What is the InChIKey of (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is MKXWULMIVMCUSW-QXLQSTNCSA-N. The full InChI is InChI=1S/2C10H12O3/c2*11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h2*5-8H,1-4H2/t2*5?,6?,7-,8+.
What are the key properties of (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione?
(2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 360.41 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 139203045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).