(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C9H8O3 — CID 135037907

IUPAC(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2C3C=C[C@@H](C3)[C@H]12
InChIInChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5?,6-,7-/m0/s1
InChIKeyKNDQHSIWLOJIGP-SHXUCJRQSA-N
MW164.16 g/mol
LogP0.51
Rot. Bonds

About (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135037907) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135037907
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2C3C=C[C@@H](C3)[C@H]12
InChIInChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5?,6-,7-/m0/s1
InChIKeyKNDQHSIWLOJIGP-SHXUCJRQSA-N
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135037907) is (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)[C@H]2C3C=C[C@@H](C3)[C@H]12.
What is the InChIKey of (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KNDQHSIWLOJIGP-SHXUCJRQSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5?,6-,7-/m0/s1.
What are the key properties of (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 164.16 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135037907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).