(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one

C10H12O5 — CID 11009236

IUPAC(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3C=CC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C10H12O5/c1-10(2)14-8-7-5(12-9(8)15-10)3-4-6(11)13-7/h3-5,7-9H,1-2H3/t5-,7+,8-,9-/m1/s1
InChIKeyPWEUHYUMCWDXMT-VCGXYPBASA-N
MW212.20 g/mol
LogP0.34
Rot. Bonds

About (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one

(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one (PubChem CID 11009236) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one.

Molecular Properties

Compound Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
PubChem CID11009236
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3C=CC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C10H12O5/c1-10(2)14-8-7-5(12-9(8)15-10)3-4-6(11)13-7/h3-5,7-9H,1-2H3/t5-,7+,8-,9-/m1/s1
InChIKeyPWEUHYUMCWDXMT-VCGXYPBASA-N
XLogP0.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one?
The IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one (CID 11009236) is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one.
What is the SMILES notation for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one?
The canonical SMILES for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one is CC1(C)O[C@H]2O[C@@H]3C=CC(=O)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one?
The InChIKey is PWEUHYUMCWDXMT-VCGXYPBASA-N. The full InChI is InChI=1S/C10H12O5/c1-10(2)14-8-7-5(12-9(8)15-10)3-4-6(11)13-7/h3-5,7-9H,1-2H3/t5-,7+,8-,9-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one?
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one has a molecular weight of 212.20 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one is sourced from PubChem (CID 11009236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).