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

C13H18O5 — CID 44515503

IUPACdiethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC=C[C@H](O)[C@@]1(C)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-17-11(15)9-7-6-8-10(14)13(9,3)12(16)18-5-2/h6-8,10,14H,4-5H2,1-3H3/t10-,13-/m0/s1
InChIKeySDEGWTIENAPBSO-GWCFXTLKSA-N
MW254.28 g/mol
LogP0.98
Rot. Bonds4

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

diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate (PubChem CID 44515503) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate
PubChem CID44515503
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namediethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC=C[C@H](O)[C@@]1(C)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-17-11(15)9-7-6-8-10(14)13(9,3)12(16)18-5-2/h6-8,10,14H,4-5H2,1-3H3/t10-,13-/m0/s1
InChIKeySDEGWTIENAPBSO-GWCFXTLKSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate (CID 44515503) is diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate is CCOC(=O)C1=CC=C[C@H](O)[C@@]1(C)C(=O)OCC.
What is the InChIKey of diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
The InChIKey is SDEGWTIENAPBSO-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-11(15)9-7-6-8-10(14)13(9,3)12(16)18-5-2/h6-8,10,14H,4-5H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate?
diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 44515503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).