(8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid

C15H22O4 — CID 24883907

IUPAC(8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
SMILESCC(C)=C1CCC23CO[C@H](C2)[C@H](C(=O)OO)CCC13
InChIInChI=1S/C15H22O4/c1-9(2)10-5-6-15-7-13(18-8-15)11(14(16)19-17)3-4-12(10)15/h11-13,17H,3-8H2,1-2H3/t11-,12?,13-,15?/m1/s1
InChIKeyAMVWWAIZPPESMM-KLNSDEMFSA-N
MW266.34 g/mol
LogP2.93
Rot. Bonds1

About (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid

(8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid (PubChem CID 24883907) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid.

Molecular Properties

Compound Name(8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
PubChem CID24883907
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
SMILESCC(C)=C1CCC23CO[C@H](C2)[C@H](C(=O)OO)CCC13
InChIInChI=1S/C15H22O4/c1-9(2)10-5-6-15-7-13(18-8-15)11(14(16)19-17)3-4-12(10)15/h11-13,17H,3-8H2,1-2H3/t11-,12?,13-,15?/m1/s1
InChIKeyAMVWWAIZPPESMM-KLNSDEMFSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
The IUPAC name of (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid (CID 24883907) is (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid.
What is the SMILES notation for (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
The canonical SMILES for (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid is CC(C)=C1CCC23CO[C@H](C2)[C@H](C(=O)OO)CCC13.
What is the InChIKey of (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
The InChIKey is AMVWWAIZPPESMM-KLNSDEMFSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)10-5-6-15-7-13(18-8-15)11(14(16)19-17)3-4-12(10)15/h11-13,17H,3-8H2,1-2H3/t11-,12?,13-,15?/m1/s1.
What are the key properties of (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
(8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid is sourced from PubChem (CID 24883907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).