(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione

C8H8O3 — CID 14356204

IUPAC(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione
SMILESO=C1O[C@H]2CC=C[C@H](C2)C1=O
InChIInChI=1S/C8H8O3/c9-7-5-2-1-3-6(4-5)11-8(7)10/h1-2,5-6H,3-4H2/t5-,6+/m1/s1
InChIKeyFJJBTANFGFPUQU-RITPCOANSA-N
MW152.15 g/mol
LogP0.45
Rot. Bonds

About (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione

(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione (PubChem CID 14356204) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione.

Molecular Properties

Compound Name(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione
PubChem CID14356204
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione
SMILESO=C1O[C@H]2CC=C[C@H](C2)C1=O
InChIInChI=1S/C8H8O3/c9-7-5-2-1-3-6(4-5)11-8(7)10/h1-2,5-6H,3-4H2/t5-,6+/m1/s1
InChIKeyFJJBTANFGFPUQU-RITPCOANSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Oxabicyclo[3.3.1]non-6-ene-3,4-dione
CID 14356203
[(1R,2R,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 11218627
[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 15545199
Tetrahydro-2h-1-benzopyran-2,8-dione
CID 129840926
[(2R,4E)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 134856987
3,5-dimethyl-6-[(E)-5-methylhex-3-en-2-yl]oxan-2-one
CID 21718721
4-Methyl-2-oxabicyclo[3.3.1]non-6-en-3-one
CID 58241329
4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione
CID 67931307
(4R,6S)-6-[(E)-but-2-enyl]-4-methyloxan-2-one
CID 89292759
(4R,6S)-6-but-2-enyl-4-methyloxan-2-one
CID 91242155
2-Oxabicyclo[3.3.1]non-5-ene-3,4-dione
CID 123335845
ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate
CID 10634571

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione?
The IUPAC name of (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione (CID 14356204) is (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione.
What is the SMILES notation for (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione?
The canonical SMILES for (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione is O=C1O[C@H]2CC=C[C@H](C2)C1=O.
What is the InChIKey of (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione?
The InChIKey is FJJBTANFGFPUQU-RITPCOANSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-5-2-1-3-6(4-5)11-8(7)10/h1-2,5-6H,3-4H2/t5-,6+/m1/s1.
What are the key properties of (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione?
(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione has a molecular weight of 152.15 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione is sourced from PubChem (CID 14356204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).