(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C15H18O3 — CID 98507182

IUPAC(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CC[C@@H]2C1=C1CCCCC1
InChIInChI=1S/C15H18O3/c16-14-12-9-6-7-10(13(12)15(17)18-14)11(9)8-4-2-1-3-5-8/h9-10,12-13H,1-7H2/t9-,10-,12-,13-/m1/s1
InChIKeyLEEYHIQGDMSAHO-FPQZTECRSA-N
MW246.31 g/mol
LogP2.60
Rot. Bonds

About (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98507182) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98507182
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CC[C@@H]2C1=C1CCCCC1
InChIInChI=1S/C15H18O3/c16-14-12-9-6-7-10(13(12)15(17)18-14)11(9)8-4-2-1-3-5-8/h9-10,12-13H,1-7H2/t9-,10-,12-,13-/m1/s1
InChIKeyLEEYHIQGDMSAHO-FPQZTECRSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.60
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,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98507182) is (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@H]2[C@H]1[C@@H]1CC[C@@H]2C1=C1CCCCC1.
What is the InChIKey of (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is LEEYHIQGDMSAHO-FPQZTECRSA-N. The full InChI is InChI=1S/C15H18O3/c16-14-12-9-6-7-10(13(12)15(17)18-14)11(9)8-4-2-1-3-5-8/h9-10,12-13H,1-7H2/t9-,10-,12-,13-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 246.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98507182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).