(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate

C13H18O6 — CID 87859446

IUPAC(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate
SMILESCCOc1c(C)c(C)c(O)c(OC(=O)O)c1OCC
InChIInChI=1S/C13H18O6/c1-5-17-10-8(4)7(3)9(14)11(19-13(15)16)12(10)18-6-2/h14H,5-6H2,1-4H3,(H,15,16)
InChIKeyZXFNTVSGVYLTMU-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.86
Rot. Bonds5

About (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate

(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate (PubChem CID 87859446) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate
PubChem CID87859446
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate
SMILESCCOc1c(C)c(C)c(O)c(OC(=O)O)c1OCC
InChIInChI=1S/C13H18O6/c1-5-17-10-8(4)7(3)9(14)11(19-13(15)16)12(10)18-6-2/h14H,5-6H2,1-4H3,(H,15,16)
InChIKeyZXFNTVSGVYLTMU-UHFFFAOYSA-N
XLogP2.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate?
The IUPAC name of (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate (CID 87859446) is (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate.
What is the SMILES notation for (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate?
The canonical SMILES for (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate is CCOc1c(C)c(C)c(O)c(OC(=O)O)c1OCC.
What is the InChIKey of (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate?
The InChIKey is ZXFNTVSGVYLTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-17-10-8(4)7(3)9(14)11(19-13(15)16)12(10)18-6-2/h14H,5-6H2,1-4H3,(H,15,16).
What are the key properties of (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate?
(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate has a molecular weight of 270.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).