1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]

C13H20O2 — CID 575298

IUPAC1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]
SMILESCC1OC2(CC3(C)C=CC2CC3)OC1C
InChIInChI=1S/C13H20O2/c1-9-10(2)15-13(14-9)8-12(3)6-4-11(13)5-7-12/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyWPZPDKJPBXRTFJ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.88
Rot. Bonds

About 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]

1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene] (PubChem CID 575298) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene].

Molecular Properties

Compound Name1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]
PubChem CID575298
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]
SMILESCC1OC2(CC3(C)C=CC2CC3)OC1C
InChIInChI=1S/C13H20O2/c1-9-10(2)15-13(14-9)8-12(3)6-4-11(13)5-7-12/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyWPZPDKJPBXRTFJ-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]?
The IUPAC name of 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene] (CID 575298) is 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene].
What is the SMILES notation for 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]?
The canonical SMILES for 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene] is CC1OC2(CC3(C)C=CC2CC3)OC1C.
What is the InChIKey of 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]?
The InChIKey is WPZPDKJPBXRTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-10(2)15-13(14-9)8-12(3)6-4-11(13)5-7-12/h4,6,9-11H,5,7-8H2,1-3H3.
What are the key properties of 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]?
1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene] has a molecular weight of 208.30 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene] is sourced from PubChem (CID 575298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).