3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol

C46H48O8 — CID 129206149

IUPAC3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol
SMILESCc1cc(-c2cc(C)c(-c3cc(C)c(O)c(C)c3)c(O)c2O)cc(C)c1O.Cc1cc(-c2cc(C)c(-c3cc(C)c(O)cc3C)c(O)c2O)c(C)cc1O
InChIInChI=1S/2C23H24O4/c1-11-10-18(16-6-12(2)20(24)13(3)7-16)22(26)23(27)19(11)17-8-14(4)21(25)15(5)9-17;1-11-9-19(24)13(3)6-16(11)18-8-15(5)21(23(27)22(18)26)17-7-14(4)20(25)10-12(17)2/h2*6-10,24-27H,1-5H3
InChIKeyDJDDDUXAUNXBOA-UHFFFAOYSA-N
MW728.88 g/mol
LogP10.77
Rot. Bonds4

About 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol

3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol (PubChem CID 129206149) has the molecular formula C46H48O8 and a molecular weight of 728.88 g/mol. Its IUPAC name is 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol
PubChem CID129206149
Molecular FormulaC46H48O8
Molecular Weight728.88 g/mol
Exact Mass728.33
IUPAC Name3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol
SMILESCc1cc(-c2cc(C)c(-c3cc(C)c(O)c(C)c3)c(O)c2O)cc(C)c1O.Cc1cc(-c2cc(C)c(-c3cc(C)c(O)cc3C)c(O)c2O)c(C)cc1O
InChIInChI=1S/2C23H24O4/c1-11-10-18(16-6-12(2)20(24)13(3)7-16)22(26)23(27)19(11)17-8-14(4)21(25)15(5)9-17;1-11-9-19(24)13(3)6-16(11)18-8-15(5)21(23(27)22(18)26)17-7-14(4)20(25)10-12(17)2/h2*6-10,24-27H,1-5H3
InChIKeyDJDDDUXAUNXBOA-UHFFFAOYSA-N
XLogP10.77
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 510.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol?
The IUPAC name of 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol (CID 129206149) is 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol.
What is the SMILES notation for 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol?
The canonical SMILES for 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol is Cc1cc(-c2cc(C)c(-c3cc(C)c(O)c(C)c3)c(O)c2O)cc(C)c1O.Cc1cc(-c2cc(C)c(-c3cc(C)c(O)cc3C)c(O)c2O)c(C)cc1O.
What is the InChIKey of 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol?
The InChIKey is DJDDDUXAUNXBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24O4/c1-11-10-18(16-6-12(2)20(24)13(3)7-16)22(26)23(27)19(11)17-8-14(4)21(25)15(5)9-17;1-11-9-19(24)13(3)6-16(11)18-8-15(5)21(23(27)22(18)26)17-7-14(4)20(25)10-12(17)2/h2*6-10,24-27H,1-5H3.
What are the key properties of 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol?
3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol has a molecular weight of 728.88 g/mol, XLogP of 10.77, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol is sourced from PubChem (CID 129206149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).