2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate

C16H16O6 — CID 150875584

IUPAC2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate
SMILESCOc1cc(CCOC(=O)O)cc(-c2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H16O6/c1-21-13-7-10(4-5-22-16(19)20)6-12(8-13)11-2-3-14(17)15(18)9-11/h2-3,6-9,17-18H,4-5H2,1H3,(H,19,20)
InChIKeyKUXYFZNIWGCUKI-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.01
Rot. Bonds5

About 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate

2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate (PubChem CID 150875584) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate
PubChem CID150875584
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate
SMILESCOc1cc(CCOC(=O)O)cc(-c2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H16O6/c1-21-13-7-10(4-5-22-16(19)20)6-12(8-13)11-2-3-14(17)15(18)9-11/h2-3,6-9,17-18H,4-5H2,1H3,(H,19,20)
InChIKeyKUXYFZNIWGCUKI-UHFFFAOYSA-N
XLogP3.01
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate (CID 150875584) is 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate is COc1cc(CCOC(=O)O)cc(-c2ccc(O)c(O)c2)c1.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate?
The InChIKey is KUXYFZNIWGCUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-21-13-7-10(4-5-22-16(19)20)6-12(8-13)11-2-3-14(17)15(18)9-11/h2-3,6-9,17-18H,4-5H2,1H3,(H,19,20).
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate?
2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate has a molecular weight of 304.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate is sourced from PubChem (CID 150875584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).