methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate

C11H14O5 — CID 134715197

IUPACmethyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
SMILESCOC(=O)C1=COC2OC3C[C@H]1[C@H]2[C@H](C)O3
InChIInChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6+,8?,9+,11?/m0/s1
InChIKeyQGBCGMGBGAHJIT-CWTIRGBASA-N
MW226.23 g/mol
LogP0.80
Rot. Bonds1

About methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate

methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate (PubChem CID 134715197) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
PubChem CID134715197
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
SMILESCOC(=O)C1=COC2OC3C[C@H]1[C@H]2[C@H](C)O3
InChIInChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6+,8?,9+,11?/m0/s1
InChIKeyQGBCGMGBGAHJIT-CWTIRGBASA-N
XLogP0.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726
methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
CID 89108322
methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 71137427
methyl (4aS,8aS)-3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 138107798
methyl (1R,3R,4aR,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 131706305
methyl (1S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 142950984
methyl 6-oxo-2,5,11-trioxatricyclo[6.3.1.04,12]dodec-9-ene-9-carboxylate
CID 163011309
methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154093778
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028
methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 15726619
methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 154790908

Frequently Asked Questions

What is the IUPAC name of methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate?
The IUPAC name of methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate (CID 134715197) is methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate.
What is the SMILES notation for methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate?
The canonical SMILES for methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate is COC(=O)C1=COC2OC3C[C@H]1[C@H]2[C@H](C)O3.
What is the InChIKey of methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate?
The InChIKey is QGBCGMGBGAHJIT-CWTIRGBASA-N. The full InChI is InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6+,8?,9+,11?/m0/s1.
What are the key properties of methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate?
methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate is sourced from PubChem (CID 134715197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).