(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

C11H12O3 — CID 98554356

IUPAC(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2CCC1
InChIInChI=1S/C11H12O3/c12-10-8-6-2-1-3-7(5-4-6)9(8)11(13)14-10/h4-9H,1-3H2/t6-,7+,8-,9-/m1/s1
InChIKeyFGVZZSVCYPXXAC-BZNPZCIMSA-N
MW192.21 g/mol
LogP1.29
Rot. Bonds

About (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (PubChem CID 98554356) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
PubChem CID98554356
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2CCC1
InChIInChI=1S/C11H12O3/c12-10-8-6-2-1-3-7(5-4-6)9(8)11(13)14-10/h4-9H,1-3H2/t6-,7+,8-,9-/m1/s1
InChIKeyFGVZZSVCYPXXAC-BZNPZCIMSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159999281
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 88783743
(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 54251539
10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
CID 91428060
(1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione
CID 54672265
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (CID 98554356) is (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is O=C1OC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2CCC1.
What is the InChIKey of (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The InChIKey is FGVZZSVCYPXXAC-BZNPZCIMSA-N. The full InChI is InChI=1S/C11H12O3/c12-10-8-6-2-1-3-7(5-4-6)9(8)11(13)14-10/h4-9H,1-3H2/t6-,7+,8-,9-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98554356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).