[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate

C22H28O6 — CID 162869153

IUPAC[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate
SMILESCC(=O)OC1CC=C2C(=O)OC3CC(C)C(C)(CC(O)c4ccoc4)C1C23C
InChIInChI=1S/C22H28O6/c1-12-9-18-22(4)15(20(25)28-18)5-6-17(27-13(2)23)19(22)21(12,3)10-16(24)14-7-8-26-11-14/h5,7-8,11-12,16-19,24H,6,9-10H2,1-4H3
InChIKeyGQTGCCJNUZMUFS-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.56
Rot. Bonds4

About [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate

[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate (PubChem CID 162869153) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate.

Molecular Properties

Compound Name[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate
PubChem CID162869153
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate
SMILESCC(=O)OC1CC=C2C(=O)OC3CC(C)C(C)(CC(O)c4ccoc4)C1C23C
InChIInChI=1S/C22H28O6/c1-12-9-18-22(4)15(20(25)28-18)5-6-17(27-13(2)23)19(22)21(12,3)10-16(24)14-7-8-26-11-14/h5,7-8,11-12,16-19,24H,6,9-10H2,1-4H3
InChIKeyGQTGCCJNUZMUFS-UHFFFAOYSA-N
XLogP3.56
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate?
The IUPAC name of [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate (CID 162869153) is [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate.
What is the SMILES notation for [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate?
The canonical SMILES for [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate is CC(=O)OC1CC=C2C(=O)OC3CC(C)C(C)(CC(O)c4ccoc4)C1C23C.
What is the InChIKey of [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate?
The InChIKey is GQTGCCJNUZMUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-12-9-18-22(4)15(20(25)28-18)5-6-17(27-13(2)23)19(22)21(12,3)10-16(24)14-7-8-26-11-14/h5,7-8,11-12,16-19,24H,6,9-10H2,1-4H3.
What are the key properties of [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate?
[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate is sourced from PubChem (CID 162869153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).