methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate

C11H12O5 — CID 89108322

IUPACmethyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OCC34OC3C[C@H]1[C@H]24
InChIInChI=1S/C11H12O5/c1-13-9(12)6-3-14-10-8-5(6)2-7-11(8,16-7)4-15-10/h3,5,7-8,10H,2,4H2,1H3/t5-,7?,8-,10-,11?/m1/s1
InChIKeySUJXYZGQRBLIGP-AXZJERFZSA-N
MW224.21 g/mol
LogP0.20
Rot. Bonds1

About methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate

methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate (PubChem CID 89108322) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
PubChem CID89108322
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OCC34OC3C[C@H]1[C@H]24
InChIInChI=1S/C11H12O5/c1-13-9(12)6-3-14-10-8-5(6)2-7-11(8,16-7)4-15-10/h3,5,7-8,10H,2,4H2,1H3/t5-,7?,8-,10-,11?/m1/s1
InChIKeySUJXYZGQRBLIGP-AXZJERFZSA-N
XLogP0.20
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate 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 methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
The IUPAC name of methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate (CID 89108322) is methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate.
What is the SMILES notation for methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
The canonical SMILES for methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate is COC(=O)C1=CO[C@@H]2OCC34OC3C[C@H]1[C@H]24.
What is the InChIKey of methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
The InChIKey is SUJXYZGQRBLIGP-AXZJERFZSA-N. The full InChI is InChI=1S/C11H12O5/c1-13-9(12)6-3-14-10-8-5(6)2-7-11(8,16-7)4-15-10/h3,5,7-8,10H,2,4H2,1H3/t5-,7?,8-,10-,11?/m1/s1.
What are the key properties of methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate is sourced from PubChem (CID 89108322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).