4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol

C26H38O4 — CID 172869127

IUPAC4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
SMILESCCCCCC[C@H](Cc1ccc(O)c(O)c1)[C@H](CCCC)Cc1ccc(O)c(O)c1
InChIInChI=1S/C26H38O4/c1-3-5-7-8-10-22(16-20-12-14-24(28)26(30)18-20)21(9-6-4-2)15-19-11-13-23(27)25(29)17-19/h11-14,17-18,21-22,27-30H,3-10,15-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyPNLJHGYMYSIMAE-FGZHOGPDSA-N
MW414.59 g/mol
LogP6.69
Rot. Bonds13

About 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol

4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol (PubChem CID 172869127) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
PubChem CID172869127
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
SMILESCCCCCC[C@H](Cc1ccc(O)c(O)c1)[C@H](CCCC)Cc1ccc(O)c(O)c1
InChIInChI=1S/C26H38O4/c1-3-5-7-8-10-22(16-20-12-14-24(28)26(30)18-20)21(9-6-4-2)15-19-11-13-23(27)25(29)17-19/h11-14,17-18,21-22,27-30H,3-10,15-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyPNLJHGYMYSIMAE-FGZHOGPDSA-N
XLogP6.69
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol?
The IUPAC name of 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol (CID 172869127) is 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol is CCCCCC[C@H](Cc1ccc(O)c(O)c1)[C@H](CCCC)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol?
The InChIKey is PNLJHGYMYSIMAE-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H38O4/c1-3-5-7-8-10-22(16-20-12-14-24(28)26(30)18-20)21(9-6-4-2)15-19-11-13-23(27)25(29)17-19/h11-14,17-18,21-22,27-30H,3-10,15-16H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol?
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol has a molecular weight of 414.59 g/mol, XLogP of 6.69, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol is sourced from PubChem (CID 172869127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).