1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone

C11H20O5 — CID 72555290

IUPAC1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone
SMILESCC(=O)C1OC(C(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C11H20O5/c1-5(12)9-7(14)6(13)8(15)10(16-9)11(2,3)4/h6-10,13-15H,1-4H3
InChIKeyRUNQSOKIBMLUSL-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.53
Rot. Bonds1

About 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone

1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone (PubChem CID 72555290) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone
PubChem CID72555290
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone
SMILESCC(=O)C1OC(C(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C11H20O5/c1-5(12)9-7(14)6(13)8(15)10(16-9)11(2,3)4/h6-10,13-15H,1-4H3
InChIKeyRUNQSOKIBMLUSL-UHFFFAOYSA-N
XLogP-0.53
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone?
The IUPAC name of 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone (CID 72555290) is 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone.
What is the SMILES notation for 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone?
The canonical SMILES for 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone is CC(=O)C1OC(C(C)(C)C)C(O)C(O)C1O.
What is the InChIKey of 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone?
The InChIKey is RUNQSOKIBMLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-5(12)9-7(14)6(13)8(15)10(16-9)11(2,3)4/h6-10,13-15H,1-4H3.
What are the key properties of 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone?
1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone has a molecular weight of 232.28 g/mol, XLogP of -0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-3,4,5-trihydroxyoxan-2-yl)ethanone is sourced from PubChem (CID 72555290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).