4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

C10H18O — CID 46781028

IUPAC4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILES[2H]C1([2H])CC2([2H])CCC1(C)OC2(C)C
InChIInChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/i6D2,8D
InChIKeyWEEGYLXZBRQIMU-OJYSAGIRSA-N
MW157.27 g/mol
LogP2.74
Rot. Bonds

About 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane (PubChem CID 46781028) has the molecular formula C10H18O and a molecular weight of 157.27 g/mol. Its IUPAC name is 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
PubChem CID46781028
Molecular FormulaC10H18O
Molecular Weight157.27 g/mol
Exact Mass157.15
IUPAC Name4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILES[2H]C1([2H])CC2([2H])CCC1(C)OC2(C)C
InChIInChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/i6D2,8D
InChIKeyWEEGYLXZBRQIMU-OJYSAGIRSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane (CID 46781028) is 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane is [2H]C1([2H])CC2([2H])CCC1(C)OC2(C)C.
What is the InChIKey of 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The InChIKey is WEEGYLXZBRQIMU-OJYSAGIRSA-N. The full InChI is InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/i6D2,8D.
What are the key properties of 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane has a molecular weight of 157.27 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trideuterio-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 46781028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).