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

C11H14O5 — CID 44513287

IUPACdimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C[C@H](O)[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H14O5/c1-11(10(14)16-3)7(9(13)15-2)5-4-6-8(11)12/h4-6,8,12H,1-3H3/t8-,11-/m0/s1
InChIKeyYATWSHBNFIFUSM-KWQFWETISA-N
MW226.23 g/mol
LogP0.20
Rot. Bonds2

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

dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate (PubChem CID 44513287) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate
PubChem CID44513287
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C[C@H](O)[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H14O5/c1-11(10(14)16-3)7(9(13)15-2)5-4-6-8(11)12/h4-6,8,12H,1-3H3/t8-,11-/m0/s1
InChIKeyYATWSHBNFIFUSM-KWQFWETISA-N
XLogP0.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate (CID 44513287) is dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate is COC(=O)C1=CC=C[C@H](O)[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
The InChIKey is YATWSHBNFIFUSM-KWQFWETISA-N. The full InChI is InChI=1S/C11H14O5/c1-11(10(14)16-3)7(9(13)15-2)5-4-6-8(11)12/h4-6,8,12H,1-3H3/t8-,11-/m0/s1.
What are the key properties of dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
dimethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.20, 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-methylcyclohexa-2,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 44513287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).