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

C16H18O6 — CID 172870539

IUPAC5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
SMILESCOc1cc(CCc2cc(O)c(O)c(O)c2)cc(O)c1OC
InChIInChI=1S/C16H18O6/c1-21-14-8-10(7-13(19)16(14)22-2)4-3-9-5-11(17)15(20)12(18)6-9/h5-8,17-20H,3-4H2,1-2H3
InChIKeyDKALAICVMCOSSV-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.31
Rot. Bonds5

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

5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol (PubChem CID 172870539) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
PubChem CID172870539
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
SMILESCOc1cc(CCc2cc(O)c(O)c(O)c2)cc(O)c1OC
InChIInChI=1S/C16H18O6/c1-21-14-8-10(7-13(19)16(14)22-2)4-3-9-5-11(17)15(20)12(18)6-9/h5-8,17-20H,3-4H2,1-2H3
InChIKeyDKALAICVMCOSSV-UHFFFAOYSA-N
XLogP2.31
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.31
H-Bond Donors ≤ 54
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-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenol
CID 171933718
2-(3-hydroxy-4,5-dimethoxyphenyl)ethylazanium
CID 86311037
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
CID 67960854
2,3-dimethoxy-5-(2-piperidin-1-ylethyl)phenol
CID 174530545
N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]butanamide
CID 15341354
5-(3-aminopropyl)-3-ethoxy-2-methoxyphenol
CID 117323946
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-methoxyphenol
CID 172870436
5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid
CID 175274460
4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465805

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol (CID 172870539) is 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol is COc1cc(CCc2cc(O)c(O)c(O)c2)cc(O)c1OC.
What is the InChIKey of 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol?
The InChIKey is DKALAICVMCOSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-21-14-8-10(7-13(19)16(14)22-2)4-3-9-5-11(17)15(20)12(18)6-9/h5-8,17-20H,3-4H2,1-2H3.
What are the key properties of 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol?
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol has a molecular weight of 306.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 172870539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).