(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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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).