4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol

C16H18O5 — CID 20692397

IUPAC4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol
SMILESCc1ccc(C(C)(C)c2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C16H18O5/c1-8-4-5-9(13(19)12(8)18)16(2,3)10-6-7-11(17)15(21)14(10)20/h4-7,17-21H,1-3H3
InChIKeyOYSFNZXWTQCLTJ-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.85
Rot. Bonds2

About 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol

4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol (PubChem CID 20692397) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol
PubChem CID20692397
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol
SMILESCc1ccc(C(C)(C)c2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C16H18O5/c1-8-4-5-9(13(19)12(8)18)16(2,3)10-6-7-11(17)15(21)14(10)20/h4-7,17-21H,1-3H3
InChIKeyOYSFNZXWTQCLTJ-UHFFFAOYSA-N
XLogP2.85
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
CID 19739486
4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
CID 20692399
3-(2-aminopropan-2-yl)-6-methylbenzene-1,2-diol
CID 117278739
2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol
CID 139749060
4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol
CID 87421100
4-tert-butyl-3-methylbenzene-1,2-diol
CID 21136547
4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol
CID 22448286
benzene-1,2,3,4-tetrol;methanol
CID 174976921
2-bromo-6-(2-hydroxypropan-2-yl)-3-methylphenol
CID 84704863
3-methylbenzene-1,2-diol
CID 135381405
3-amino-4-methylbenzene-1,2-diol
CID 54091209
2-[2-[3-[2-(2-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]-6-methylphenol
CID 70521659

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol (CID 20692397) is 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol is Cc1ccc(C(C)(C)c2ccc(O)c(O)c2O)c(O)c1O.
What is the InChIKey of 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol?
The InChIKey is OYSFNZXWTQCLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-8-4-5-9(13(19)12(8)18)16(2,3)10-6-7-11(17)15(21)14(10)20/h4-7,17-21H,1-3H3.
What are the key properties of 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol?
4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol has a molecular weight of 290.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 20692397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).