2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol

C20H40O4 — CID 71037459

IUPAC2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol
SMILESCC(C)(C)C1OC(O)(C(C)(C)C)C(C(C)(C)C)OC1(O)C(C)(C)C
InChIInChI=1S/C20H40O4/c1-15(2,3)13-19(21,17(7,8)9)24-14(16(4,5)6)20(22,23-13)18(10,11)12/h13-14,21-22H,1-12H3
InChIKeyNCRPSYBXSHZZLV-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.33
Rot. Bonds

About 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol

2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol (PubChem CID 71037459) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol.

Molecular Properties

Compound Name2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol
PubChem CID71037459
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol
SMILESCC(C)(C)C1OC(O)(C(C)(C)C)C(C(C)(C)C)OC1(O)C(C)(C)C
InChIInChI=1S/C20H40O4/c1-15(2,3)13-19(21,17(7,8)9)24-14(16(4,5)6)20(22,23-13)18(10,11)12/h13-14,21-22H,1-12H3
InChIKeyNCRPSYBXSHZZLV-UHFFFAOYSA-N
XLogP4.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol?
The IUPAC name of 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol (CID 71037459) is 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol.
What is the SMILES notation for 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol?
The canonical SMILES for 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol is CC(C)(C)C1OC(O)(C(C)(C)C)C(C(C)(C)C)OC1(O)C(C)(C)C.
What is the InChIKey of 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol?
The InChIKey is NCRPSYBXSHZZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-15(2,3)13-19(21,17(7,8)9)24-14(16(4,5)6)20(22,23-13)18(10,11)12/h13-14,21-22H,1-12H3.
What are the key properties of 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol?
2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol has a molecular weight of 344.54 g/mol, XLogP of 4.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetratert-butyl-1,4-dioxane-2,5-diol is sourced from PubChem (CID 71037459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).