1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one

C11H18O4 — CID 18669586

IUPAC1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1OC2CC1C(O)C2O
InChIInChI=1S/C11H18O4/c1-5(2)3-7(12)11-6-4-8(15-11)10(14)9(6)13/h5-6,8-11,13-14H,3-4H2,1-2H3
InChIKeyVETPOZOFQMDJLS-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.11
Rot. Bonds3

About 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one

1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one (PubChem CID 18669586) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one
PubChem CID18669586
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1OC2CC1C(O)C2O
InChIInChI=1S/C11H18O4/c1-5(2)3-7(12)11-6-4-8(15-11)10(14)9(6)13/h5-6,8-11,13-14H,3-4H2,1-2H3
InChIKeyVETPOZOFQMDJLS-UHFFFAOYSA-N
XLogP0.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one (CID 18669586) is 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one is CC(C)CC(=O)C1OC2CC1C(O)C2O.
What is the InChIKey of 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one?
The InChIKey is VETPOZOFQMDJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5(2)3-7(12)11-6-4-8(15-11)10(14)9(6)13/h5-6,8-11,13-14H,3-4H2,1-2H3.
What are the key properties of 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one?
1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one has a molecular weight of 214.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 18669586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).