methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate

C12H16O5 — CID 162808028

IUPACmethyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C(C)CC(=O)CC12
InChIInChI=1S/C12H16O5/c1-6-3-7(13)4-8-9(11(14)16-2)5-17-12(15)10(6)8/h5-6,8,10,12,15H,3-4H2,1-2H3
InChIKeyOBKKJIQNSYTIOB-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.62
Rot. Bonds1

About methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate

methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate (PubChem CID 162808028) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
PubChem CID162808028
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C(C)CC(=O)CC12
InChIInChI=1S/C12H16O5/c1-6-3-7(13)4-8-9(11(14)16-2)5-17-12(15)10(6)8/h5-6,8,10,12,15H,3-4H2,1-2H3
InChIKeyOBKKJIQNSYTIOB-UHFFFAOYSA-N
XLogP0.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
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 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 7-(aminomethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 139444368
methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
CID 134715197
methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 11968402
methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 171783207
methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate
CID 142950991
methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
CID 148550423
methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162731351
methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 71137427

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate?
The IUPAC name of methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate (CID 162808028) is methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate?
The canonical SMILES for methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate is COC(=O)C1=COC(O)C2C(C)CC(=O)CC12.
What is the InChIKey of methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate?
The InChIKey is OBKKJIQNSYTIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-3-7(13)4-8-9(11(14)16-2)5-17-12(15)10(6)8/h5-6,8,10,12,15H,3-4H2,1-2H3.
What are the key properties of methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate?
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate is sourced from PubChem (CID 162808028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).