4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol

C20H26O4 — CID 642531

IUPAC4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol
SMILESCc1c(-c2cc(C(C)C)c(O)c(O)c2C)cc(C(C)C)c(O)c1O
InChIInChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3
InChIKeyBUKCOURGDZTOBF-UHFFFAOYSA-N
MW330.42 g/mol
LogP5.04
Rot. Bonds3

About 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol

4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol (PubChem CID 642531) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol
PubChem CID642531
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol
SMILESCc1c(-c2cc(C(C)C)c(O)c(O)c2C)cc(C(C)C)c(O)c1O
InChIInChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3
InChIKeyBUKCOURGDZTOBF-UHFFFAOYSA-N
XLogP5.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol?
The IUPAC name of 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol (CID 642531) is 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol.
What is the SMILES notation for 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol?
The canonical SMILES for 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol is Cc1c(-c2cc(C(C)C)c(O)c(O)c2C)cc(C(C)C)c(O)c1O.
What is the InChIKey of 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol?
The InChIKey is BUKCOURGDZTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3.
What are the key properties of 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol?
4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol has a molecular weight of 330.42 g/mol, XLogP of 5.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxy-2-methyl-5-propan-2-ylphenyl)-3-methyl-6-propan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 642531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).