1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane

C13H24O3 — CID 59483018

IUPAC1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane
SMILES[3H]OC1C2C(C)OC1(COC)C(C)(C)C2(C)C
InChIInChI=1S/C13H24O3/c1-8-9-10(14)13(16-8,7-15-6)12(4,5)11(9,2)3/h8-10,14H,7H2,1-6H3/i14T
InChIKeyWHJPEEFKWIWSPK-UUEKIZJGSA-N
MW230.34 g/mol
LogP1.83
Rot. Bonds3

About 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane

1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane (PubChem CID 59483018) has the molecular formula C13H24O3 and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane
PubChem CID59483018
Molecular FormulaC13H24O3
Molecular Weight230.34 g/mol
Exact Mass230.18
IUPAC Name1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane
SMILES[3H]OC1C2C(C)OC1(COC)C(C)(C)C2(C)C
InChIInChI=1S/C13H24O3/c1-8-9-10(14)13(16-8,7-15-6)12(4,5)11(9,2)3/h8-10,14H,7H2,1-6H3/i14T
InChIKeyWHJPEEFKWIWSPK-UUEKIZJGSA-N
XLogP1.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane (CID 59483018) is 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane is [3H]OC1C2C(C)OC1(COC)C(C)(C)C2(C)C.
What is the InChIKey of 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
The InChIKey is WHJPEEFKWIWSPK-UUEKIZJGSA-N. The full InChI is InChI=1S/C13H24O3/c1-8-9-10(14)13(16-8,7-15-6)12(4,5)11(9,2)3/h8-10,14H,7H2,1-6H3/i14T.
What are the key properties of 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane?
1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane has a molecular weight of 230.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-3,5,5,6,6-pentamethyl-7-tritiooxy-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59483018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).