dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate

C12H16O5 — CID 44515190

IUPACdimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C)C=C[C@H](O)[C@@]1(C)C(=O)OC
InChIInChI=1S/C12H16O5/c1-7-5-6-8(13)12(2,11(15)17-4)9(7)10(14)16-3/h5-6,8,13H,1-4H3/t8-,12+/m0/s1
InChIKeyVFTZUZMREHMZHM-QPUJVOFHSA-N
MW240.25 g/mol
LogP0.59
Rot. Bonds2

About dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate

dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate (PubChem CID 44515190) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
PubChem CID44515190
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C)C=C[C@H](O)[C@@]1(C)C(=O)OC
InChIInChI=1S/C12H16O5/c1-7-5-6-8(13)12(2,11(15)17-4)9(7)10(14)16-3/h5-6,8,13H,1-4H3/t8-,12+/m0/s1
InChIKeyVFTZUZMREHMZHM-QPUJVOFHSA-N
XLogP0.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544
dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
CID 101269112
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280
methyl 9-methylspiro[4.5]deca-7,9-diene-10-carboxylate
CID 68723174
2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66868375
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
heptamethyl pentacyclo[7.5.0.02,4.03,8.05,14]tetradeca-6,10,12-triene-2,3,4,5,6,7,8-heptacarboxylate
CID 102101777
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
CID 139245275
CID 139245275
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl 5-hydroxy-4-oxobicyclo[3.2.2]nona-2,6,8-triene-6,7-dicarboxylate
CID 134859462
methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate
CID 10681256

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate (CID 44515190) is dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate is COC(=O)C1=C(C)C=C[C@H](O)[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
The InChIKey is VFTZUZMREHMZHM-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-5-6-8(13)12(2,11(15)17-4)9(7)10(14)16-3/h5-6,8,13H,1-4H3/t8-,12+/m0/s1.
What are the key properties of dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 44515190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).