(1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

C8H10O3 — CID 134912169

IUPAC(1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@H]2C=C[C@@H]1[C@H](CO)C2
InChIInChI=1S/C8H10O3/c9-4-5-3-6-1-2-7(5)8(10)11-6/h1-2,5-7,9H,3-4H2/t5-,6-,7+/m0/s1
InChIKeyQKCBZTBYBFWUQA-LYFYHCNISA-N
MW154.16 g/mol
LogP0.10
Rot. Bonds1

About (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 134912169) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID134912169
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@H]2C=C[C@@H]1[C@H](CO)C2
InChIInChI=1S/C8H10O3/c9-4-5-3-6-1-2-7(5)8(10)11-6/h1-2,5-7,9H,3-4H2/t5-,6-,7+/m0/s1
InChIKeyQKCBZTBYBFWUQA-LYFYHCNISA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 134912169) is (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is O=C1O[C@H]2C=C[C@@H]1[C@H](CO)C2.
What is the InChIKey of (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is QKCBZTBYBFWUQA-LYFYHCNISA-N. The full InChI is InChI=1S/C8H10O3/c9-4-5-3-6-1-2-7(5)8(10)11-6/h1-2,5-7,9H,3-4H2/t5-,6-,7+/m0/s1.
What are the key properties of (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 154.16 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 134912169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).