(1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C9H8O4 — CID 152983654

IUPAC(1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C2OC21
InChIInChI=1S/C9H8O4/c10-8-4-2-1-3(7-6(2)12-7)5(4)9(11)13-8/h2-7H,1H2/t2-,3+,4+,5-,6?,7?
InChIKeyUUWMOJSMSOVYSY-UIHVAESESA-N
MW180.16 g/mol
LogP-0.28
Rot. Bonds

About (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

(1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 152983654) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID152983654
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C2OC21
InChIInChI=1S/C9H8O4/c10-8-4-2-1-3(7-6(2)12-7)5(4)9(11)13-8/h2-7H,1H2/t2-,3+,4+,5-,6?,7?
InChIKeyUUWMOJSMSOVYSY-UIHVAESESA-N
XLogP-0.28
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 152983654) is (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C2OC21.
What is the InChIKey of (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is UUWMOJSMSOVYSY-UIHVAESESA-N. The full InChI is InChI=1S/C9H8O4/c10-8-4-2-1-3(7-6(2)12-7)5(4)9(11)13-8/h2-7H,1H2/t2-,3+,4+,5-,6?,7?.
What are the key properties of (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
(1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 180.16 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4,9-dioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 152983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).