(1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione

C12H12O3 — CID 98481869

IUPAC(1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione
SMILESO=C1CC[C@]23C=C[C@]4(CCC(=O)[C@H]4[C@@H]12)O3
InChIInChI=1S/C12H12O3/c13-7-1-3-11-5-6-12(15-11)4-2-8(14)10(12)9(7)11/h5-6,9-10H,1-4H2/t9-,10+,11-,12-/m0/s1
InChIKeyLXEYRUHNCGAFLD-USZNOCQGSA-N
MW204.22 g/mol
LogP1.02
Rot. Bonds

About (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione

(1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione (PubChem CID 98481869) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione.

Molecular Properties

Compound Name(1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione
PubChem CID98481869
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione
SMILESO=C1CC[C@]23C=C[C@]4(CCC(=O)[C@H]4[C@@H]12)O3
InChIInChI=1S/C12H12O3/c13-7-1-3-11-5-6-12(15-11)4-2-8(14)10(12)9(7)11/h5-6,9-10H,1-4H2/t9-,10+,11-,12-/m0/s1
InChIKeyLXEYRUHNCGAFLD-USZNOCQGSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione with MolForge

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Related Compounds

(10S,11S)-tetracyclo[8.4.0.01,11.04,9]tetradeca-2,4,6,8-tetraen-12-one
CID 10375433
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 11030167
(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 134992312
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
6-(hydroxymethyl)-5-methylbicyclo[3.1.0]hexan-2-one
CID 573500
[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate
CID 14221313
9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
CID 85376016
trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one
CID 131008363
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
CID 131856739

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione?
The IUPAC name of (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione (CID 98481869) is (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione.
What is the SMILES notation for (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione?
The canonical SMILES for (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione is O=C1CC[C@]23C=C[C@]4(CCC(=O)[C@H]4[C@@H]12)O3.
What is the InChIKey of (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione?
The InChIKey is LXEYRUHNCGAFLD-USZNOCQGSA-N. The full InChI is InChI=1S/C12H12O3/c13-7-1-3-11-5-6-12(15-11)4-2-8(14)10(12)9(7)11/h5-6,9-10H,1-4H2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione?
(1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione has a molecular weight of 204.22 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione is sourced from PubChem (CID 98481869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).