(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione

C8H10O3 — CID 101361916

IUPAC(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione
SMILESC[C@]12C[C@H](CCC1=O)OC2=O
InChIInChI=1S/C8H10O3/c1-8-4-5(11-7(8)10)2-3-6(8)9/h5H,2-4H2,1H3/t5-,8-/m0/s1
InChIKeyQJXXUQACSNJAEJ-XNCJUZBTSA-N
MW154.16 g/mol
LogP0.67
Rot. Bonds

About (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione

(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione (PubChem CID 101361916) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione.

Molecular Properties

Compound Name(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione
PubChem CID101361916
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione
SMILESC[C@]12C[C@H](CCC1=O)OC2=O
InChIInChI=1S/C8H10O3/c1-8-4-5(11-7(8)10)2-3-6(8)9/h5H,2-4H2,1H3/t5-,8-/m0/s1
InChIKeyQJXXUQACSNJAEJ-XNCJUZBTSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione
CID 130738877
(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 55299335
2,2-dimethyloxolan-3-one
CID 13010294
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 130815756
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
1-[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]pyrrolidin-2-one
CID 155935570
3,3-dimethyl-2,3a,4,5-tetrahydrocyclopenta[c]pyrazol-6-one
CID 45098315
(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one
CID 98512039
(1R,9R)-10,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 70887532
(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 97046227

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
The IUPAC name of (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione (CID 101361916) is (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione.
What is the SMILES notation for (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
The canonical SMILES for (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione is C[C@]12C[C@H](CCC1=O)OC2=O.
What is the InChIKey of (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
The InChIKey is QJXXUQACSNJAEJ-XNCJUZBTSA-N. The full InChI is InChI=1S/C8H10O3/c1-8-4-5(11-7(8)10)2-3-6(8)9/h5H,2-4H2,1H3/t5-,8-/m0/s1.
What are the key properties of (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione?
(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione has a molecular weight of 154.16 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]octane-2,7-dione is sourced from PubChem (CID 101361916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).