(4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane

C13H18O2 — CID 10262403

IUPAC(4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane
SMILESC[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C13H18O2/c1-10-9-14-13(2,3)15-12(10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyHTFBXPAYCKHDEJ-CMPLNLGQSA-N
MW206.29 g/mol
LogP3.15
Rot. Bonds1

About (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane

(4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane (PubChem CID 10262403) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane
PubChem CID10262403
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane
SMILESC[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C13H18O2/c1-10-9-14-13(2,3)15-12(10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyHTFBXPAYCKHDEJ-CMPLNLGQSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane?
The IUPAC name of (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane (CID 10262403) is (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane.
What is the SMILES notation for (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane?
The canonical SMILES for (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane is C[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane?
The InChIKey is HTFBXPAYCKHDEJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18O2/c1-10-9-14-13(2,3)15-12(10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane?
(4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane has a molecular weight of 206.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane is sourced from PubChem (CID 10262403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).