methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate

C11H12O6 — CID 59131266

IUPACmethyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CO[C@]2(O)OC[C@]34O[C@H]3C[C@H]1[C@H]24
InChIInChI=1S/C11H12O6/c1-14-9(12)6-3-15-11(13)8-5(6)2-7-10(8,17-7)4-16-11/h3,5,7-8,13H,2,4H2,1H3/t5-,7+,8+,10+,11+/m1/s1
InChIKeyPYDPUODIIMXZOC-ANRGBQPPSA-N
MW240.21 g/mol
LogP-0.48
Rot. Bonds1

About methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate

methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate (PubChem CID 59131266) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
PubChem CID59131266
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namemethyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CO[C@]2(O)OC[C@]34O[C@H]3C[C@H]1[C@H]24
InChIInChI=1S/C11H12O6/c1-14-9(12)6-3-15-11(13)8-5(6)2-7-10(8,17-7)4-16-11/h3,5,7-8,13H,2,4H2,1H3/t5-,7+,8+,10+,11+/m1/s1
InChIKeyPYDPUODIIMXZOC-ANRGBQPPSA-N
XLogP-0.48
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
The IUPAC name of methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate (CID 59131266) is methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
The canonical SMILES for methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate is COC(=O)C1=CO[C@]2(O)OC[C@]34O[C@H]3C[C@H]1[C@H]24.
What is the InChIKey of methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
The InChIKey is PYDPUODIIMXZOC-ANRGBQPPSA-N. The full InChI is InChI=1S/C11H12O6/c1-14-9(12)6-3-15-11(13)8-5(6)2-7-10(8,17-7)4-16-11/h3,5,7-8,13H,2,4H2,1H3/t5-,7+,8+,10+,11+/m1/s1.
What are the key properties of methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate?
methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate has a molecular weight of 240.21 g/mol, XLogP of -0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate is sourced from PubChem (CID 59131266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).