(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione

C10H8O6 — CID 71578700

IUPAC(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione
SMILESC[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)OC2=O
InChIInChI=1S/C10H8O6/c1-3-6-7(10(13)16-9(6)12)8-4(14-3)2-5(11)15-8/h3-4,8H,2H2,1H3/t3-,4+,8-/m1/s1
InChIKeyLQQMQQDPPUOFTL-PDJPSNROSA-N
MW224.17 g/mol
LogP-0.53
Rot. Bonds

About (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione

(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione (PubChem CID 71578700) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione.

Molecular Properties

Compound Name(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione
PubChem CID71578700
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione
SMILESC[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)OC2=O
InChIInChI=1S/C10H8O6/c1-3-6-7(10(13)16-9(6)12)8-4(14-3)2-5(11)15-8/h3-4,8H,2H2,1H3/t3-,4+,8-/m1/s1
InChIKeyLQQMQQDPPUOFTL-PDJPSNROSA-N
XLogP-0.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione?
The IUPAC name of (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione (CID 71578700) is (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione.
What is the SMILES notation for (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione?
The canonical SMILES for (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione is C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)OC2=O.
What is the InChIKey of (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione?
The InChIKey is LQQMQQDPPUOFTL-PDJPSNROSA-N. The full InChI is InChI=1S/C10H8O6/c1-3-6-7(10(13)16-9(6)12)8-4(14-3)2-5(11)15-8/h3-4,8H,2H2,1H3/t3-,4+,8-/m1/s1.
What are the key properties of (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione?
(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione has a molecular weight of 224.17 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione is sourced from PubChem (CID 71578700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).