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

C10H10O5 — CID 71578702

IUPAC(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione
SMILESC[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1COC2=O
InChIInChI=1S/C10H10O5/c1-4-5-3-13-10(12)8(5)9-6(14-4)2-7(11)15-9/h4,6,9H,2-3H2,1H3/t4-,6+,9-/m1/s1
InChIKeyZZHFHBFJQXGLSP-MFCLVGODSA-N
MW210.18 g/mol
LogP-0.06
Rot. Bonds

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

(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione (PubChem CID 71578702) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione.

Molecular Properties

Compound Name(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione
PubChem CID71578702
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione
SMILESC[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1COC2=O
InChIInChI=1S/C10H10O5/c1-4-5-3-13-10(12)8(5)9-6(14-4)2-7(11)15-9/h4,6,9H,2-3H2,1H3/t4-,6+,9-/m1/s1
InChIKeyZZHFHBFJQXGLSP-MFCLVGODSA-N
XLogP-0.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-4,12-dione?
The IUPAC name of (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione (CID 71578702) is (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione.
What is the SMILES notation for (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione?
The canonical SMILES for (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione is C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1COC2=O.
What is the InChIKey of (2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione?
The InChIKey is ZZHFHBFJQXGLSP-MFCLVGODSA-N. The full InChI is InChI=1S/C10H10O5/c1-4-5-3-13-10(12)8(5)9-6(14-4)2-7(11)15-9/h4,6,9H,2-3H2,1H3/t4-,6+,9-/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-4,12-dione?
(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione has a molecular weight of 210.18 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 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-4,12-dione is sourced from PubChem (CID 71578702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).