1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one

C15H26O5 — CID 167420312

IUPAC1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one
SMILESCC(C)(C)C12CC(=O)C(C(C)(C)C)(O1)C(O)C(O)C2O
InChIInChI=1S/C15H26O5/c1-12(2,3)14-7-8(16)15(20-14,13(4,5)6)11(19)9(17)10(14)18/h9-11,17-19H,7H2,1-6H3
InChIKeyRJXQJGHAVGTGBY-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.64
Rot. Bonds

About 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one

1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one (PubChem CID 167420312) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one
PubChem CID167420312
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one
SMILESCC(C)(C)C12CC(=O)C(C(C)(C)C)(O1)C(O)C(O)C2O
InChIInChI=1S/C15H26O5/c1-12(2,3)14-7-8(16)15(20-14,13(4,5)6)11(19)9(17)10(14)18/h9-11,17-19H,7H2,1-6H3
InChIKeyRJXQJGHAVGTGBY-UHFFFAOYSA-N
XLogP0.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one?
The IUPAC name of 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one (CID 167420312) is 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one?
The canonical SMILES for 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one is CC(C)(C)C12CC(=O)C(C(C)(C)C)(O1)C(O)C(O)C2O.
What is the InChIKey of 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one?
The InChIKey is RJXQJGHAVGTGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-12(2,3)14-7-8(16)15(20-14,13(4,5)6)11(19)9(17)10(14)18/h9-11,17-19H,7H2,1-6H3.
What are the key properties of 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one?
1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one has a molecular weight of 286.37 g/mol, XLogP of 0.64, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 167420312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).