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

C10H14O4 — CID 59562672

IUPAC(1S,5R)-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+/m1/s1
InChIKeyCMHLJQMYXOWWPR-SCZZXKLOSA-N
MW198.22 g/mol
LogP0.48
Rot. Bonds3

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

(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 59562672) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID59562672
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,5R)-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+/m1/s1
InChIKeyCMHLJQMYXOWWPR-SCZZXKLOSA-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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Related Compounds

(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
CID 101436876
(1S,3S,4S,6S,8R)-4-methoxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 10631809
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
6,8-Dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-one
CID 130037247
(1R,5R)-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 59445928
1-Methyl-8-oxa-bicyclo[3.2.1]octane-2,4-dione
CID 67524030
(1R*,5S*)-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 67533518
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730658
(1S*,5S*)-1-ethoxymethyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730659
4,4-Dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
CID 142913867
(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 164983071
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10630979

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione (CID 59562672) is (1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-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,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is CMHLJQMYXOWWPR-SCZZXKLOSA-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+/m1/s1.
What are the key properties of (1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-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,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 59562672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).