2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane

C23H46O2 — CID 90238872

IUPAC2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C23H46O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23/h19-21H,8-18H2,1-7H3/t20-,21-/m1/s1
InChIKeyHBYIIHBZRWCZPX-NHCUHLMSSA-N
MW354.62 g/mol
LogP7.21
Rot. Bonds12

About 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane

2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane (PubChem CID 90238872) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane
PubChem CID90238872
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C23H46O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23/h19-21H,8-18H2,1-7H3/t20-,21-/m1/s1
InChIKeyHBYIIHBZRWCZPX-NHCUHLMSSA-N
XLogP7.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane (CID 90238872) is 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC1(C)OCC(C)(C)CO1.
What is the InChIKey of 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane?
The InChIKey is HBYIIHBZRWCZPX-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H46O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23/h19-21H,8-18H2,1-7H3/t20-,21-/m1/s1.
What are the key properties of 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane?
2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane has a molecular weight of 354.62 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1,3-dioxane is sourced from PubChem (CID 90238872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).