(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one

C7H6O4 — CID 124542857

IUPAC(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1O[C@@H]2[C@@H](O1)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C7H6O4/c8-7-10-5-3-1-2-4(9-3)6(5)11-7/h1-6H/t3-,4-,5+,6+/m1/s1
InChIKeyINYLBMCGXTVFRW-ZXXMMSQZSA-N
MW154.12 g/mol
LogP0.23
Rot. Bonds

About (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one

(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one (PubChem CID 124542857) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
PubChem CID124542857
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1O[C@@H]2[C@@H](O1)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C7H6O4/c8-7-10-5-3-1-2-4(9-3)6(5)11-7/h1-6H/t3-,4-,5+,6+/m1/s1
InChIKeyINYLBMCGXTVFRW-ZXXMMSQZSA-N
XLogP0.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one with MolForge

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Related Compounds

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CID 102001615
(1R,2R,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The IUPAC name of (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one (CID 124542857) is (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one.
What is the SMILES notation for (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The canonical SMILES for (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one is O=C1O[C@@H]2[C@@H](O1)[C@H]1C=C[C@H]2O1.
What is the InChIKey of (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The InChIKey is INYLBMCGXTVFRW-ZXXMMSQZSA-N. The full InChI is InChI=1S/C7H6O4/c8-7-10-5-3-1-2-4(9-3)6(5)11-7/h1-6H/t3-,4-,5+,6+/m1/s1.
What are the key properties of (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one has a molecular weight of 154.12 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one is sourced from PubChem (CID 124542857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).