1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one

C12H18O4 — CID 102190049

IUPAC1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one
SMILESCC1(C)OC2(C)CCC1C(=O)C21OCCO1
InChIInChI=1S/C12H18O4/c1-10(2)8-4-5-11(3,16-10)12(9(8)13)14-6-7-15-12/h8H,4-7H2,1-3H3
InChIKeyIAFRGRUKPJNLGF-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.28
Rot. Bonds

About 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one

1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one (PubChem CID 102190049) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one.

Molecular Properties

Compound Name1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one
PubChem CID102190049
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one
SMILESCC1(C)OC2(C)CCC1C(=O)C21OCCO1
InChIInChI=1S/C12H18O4/c1-10(2)8-4-5-11(3,16-10)12(9(8)13)14-6-7-15-12/h8H,4-7H2,1-3H3
InChIKeyIAFRGRUKPJNLGF-UHFFFAOYSA-N
XLogP1.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6S,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
CID 134864306

Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one?
The IUPAC name of 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one (CID 102190049) is 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one.
What is the SMILES notation for 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one?
The canonical SMILES for 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one is CC1(C)OC2(C)CCC1C(=O)C21OCCO1.
What is the InChIKey of 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one?
The InChIKey is IAFRGRUKPJNLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(2)8-4-5-11(3,16-10)12(9(8)13)14-6-7-15-12/h8H,4-7H2,1-3H3.
What are the key properties of 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one?
1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one has a molecular weight of 226.27 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one is sourced from PubChem (CID 102190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).