3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol

C22H30O5 — CID 176894999

IUPAC3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol
SMILESCC(C)CCc1ccc(Oc2ccc(CCC(C)C)c(O)c2O)c(O)c1O
InChIInChI=1S/C22H30O5/c1-13(2)5-7-15-9-11-17(21(25)19(15)23)27-18-12-10-16(8-6-14(3)4)20(24)22(18)26/h9-14,23-26H,5-8H2,1-4H3
InChIKeyAOVYFYIBADAJMP-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.48
Rot. Bonds8

About 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol

3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol (PubChem CID 176894999) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol
PubChem CID176894999
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol
SMILESCC(C)CCc1ccc(Oc2ccc(CCC(C)C)c(O)c2O)c(O)c1O
InChIInChI=1S/C22H30O5/c1-13(2)5-7-15-9-11-17(21(25)19(15)23)27-18-12-10-16(8-6-14(3)4)20(24)22(18)26/h9-14,23-26H,5-8H2,1-4H3
InChIKeyAOVYFYIBADAJMP-UHFFFAOYSA-N
XLogP5.48
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.48
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol?
The IUPAC name of 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol (CID 176894999) is 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol?
The canonical SMILES for 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol is CC(C)CCc1ccc(Oc2ccc(CCC(C)C)c(O)c2O)c(O)c1O.
What is the InChIKey of 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol?
The InChIKey is AOVYFYIBADAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(2)5-7-15-9-11-17(21(25)19(15)23)27-18-12-10-16(8-6-14(3)4)20(24)22(18)26/h9-14,23-26H,5-8H2,1-4H3.
What are the key properties of 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol?
3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol has a molecular weight of 374.48 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxy-4-(3-methylbutyl)phenoxy]-6-(3-methylbutyl)benzene-1,2-diol is sourced from PubChem (CID 176894999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).