5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol

C17H20O6 — CID 172870541

IUPAC5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
SMILESCOc1cc(CCc2cc(O)c(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C17H20O6/c1-21-14-8-11(9-15(22-2)17(14)23-3)5-4-10-6-12(18)16(20)13(19)7-10/h6-9,18-20H,4-5H2,1-3H3
InChIKeyWJZVXIFYZZDLMC-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.61
Rot. Bonds6

About 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol

5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol (PubChem CID 172870541) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
PubChem CID172870541
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
SMILESCOc1cc(CCc2cc(O)c(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C17H20O6/c1-21-14-8-11(9-15(22-2)17(14)23-3)5-4-10-6-12(18)16(20)13(19)7-10/h6-9,18-20H,4-5H2,1-3H3
InChIKeyWJZVXIFYZZDLMC-UHFFFAOYSA-N
XLogP2.61
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenol
CID 171933718
2-(3-hydroxy-4,5-dimethoxyphenyl)ethylazanium
CID 86311037
3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
CID 67960854
4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465805
2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
CID 137454022
2-amino-6-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
CID 118422161
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-methoxyphenol
CID 172870436
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol (CID 172870541) is 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol is COc1cc(CCc2cc(O)c(O)c(O)c2)cc(OC)c1OC.
What is the InChIKey of 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol?
The InChIKey is WJZVXIFYZZDLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-21-14-8-11(9-15(22-2)17(14)23-3)5-4-10-6-12(18)16(20)13(19)7-10/h6-9,18-20H,4-5H2,1-3H3.
What are the key properties of 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol?
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol has a molecular weight of 320.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 172870541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).