(1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione

C10H14O4 — CID 68730659

IUPAC(1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCCOC[C@]12CC[C@H](O1)C(=O)CC2=O
InChIInChI=1S/C10H14O4/c1-2-13-6-10-4-3-8(14-10)7(11)5-9(10)12/h8H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyCMHLJQMYXOWWPR-WPRPVWTQSA-N
MW198.22 g/mol
LogP0.48
Rot. Bonds3

About (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione

(1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 68730659) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID68730659
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCCOC[C@]12CC[C@H](O1)C(=O)CC2=O
InChIInChI=1S/C10H14O4/c1-2-13-6-10-4-3-8(14-10)7(11)5-9(10)12/h8H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyCMHLJQMYXOWWPR-WPRPVWTQSA-N
XLogP0.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione (CID 68730659) is (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione is CCOC[C@]12CC[C@H](O1)C(=O)CC2=O.
What is the InChIKey of (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is CMHLJQMYXOWWPR-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-13-6-10-4-3-8(14-10)7(11)5-9(10)12/h8H,2-6H2,1H3/t8-,10-/m0/s1.
What are the key properties of (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
(1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 68730659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).