(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H10O3 — CID 98048250

IUPAC(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H10O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h2,5-8H,3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyJIYNFFGKZCOPKN-ULAWRXDQSA-N
MW178.19 g/mol
LogP0.90
Rot. Bonds

About (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98048250) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98048250
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H10O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h2,5-8H,3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyJIYNFFGKZCOPKN-ULAWRXDQSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.90
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 (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98048250) is (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JIYNFFGKZCOPKN-ULAWRXDQSA-N. The full InChI is InChI=1S/C10H10O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h2,5-8H,3H2,1H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 178.19 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98048250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).