4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol

C24H26O9 — CID 20692399

IUPAC4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
SMILESCC(C)(c1ccc(O)c(O)c1O)c1cc(C(C)(C)c2ccc(O)c(O)c2O)c(O)c(O)c1O
InChIInChI=1S/C24H26O9/c1-23(2,10-5-7-14(25)20(31)16(10)27)12-9-13(19(30)22(33)18(12)29)24(3,4)11-6-8-15(26)21(32)17(11)28/h5-9,25-33H,1-4H3
InChIKeyNMQJBMBQCMMVGH-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.69
Rot. Bonds4

About 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol

4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol (PubChem CID 20692399) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
PubChem CID20692399
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
SMILESCC(C)(c1ccc(O)c(O)c1O)c1cc(C(C)(C)c2ccc(O)c(O)c2O)c(O)c(O)c1O
InChIInChI=1S/C24H26O9/c1-23(2,10-5-7-14(25)20(31)16(10)27)12-9-13(19(30)22(33)18(12)29)24(3,4)11-6-8-15(26)21(32)17(11)28/h5-9,25-33H,1-4H3
InChIKeyNMQJBMBQCMMVGH-UHFFFAOYSA-N
XLogP3.69
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 53.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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-[2-(2,3-dihydroxy-4-methylphenyl)propan-2-yl]benzene-1,2,3-triol
CID 20692397
4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol
CID 87421100
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
4-tert-butyl-3-methylbenzene-1,2-diol
CID 21136547
benzene-1,2,3,4-tetrol;benzene-1,3,5-triol
CID 174397816
3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid
CID 129303917
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2-[2-(2-hydroxyphenyl)propan-2-yl]phenol;hydrate
CID 162321834
4-[2-(4-hydroxy-2-prop-2-enylphenyl)propan-2-yl]-3-prop-2-enylphenol
CID 11370277
2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol
CID 139749060

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
The IUPAC name of 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol (CID 20692399) is 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol is CC(C)(c1ccc(O)c(O)c1O)c1cc(C(C)(C)c2ccc(O)c(O)c2O)c(O)c(O)c1O.
What is the InChIKey of 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
The InChIKey is NMQJBMBQCMMVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O9/c1-23(2,10-5-7-14(25)20(31)16(10)27)12-9-13(19(30)22(33)18(12)29)24(3,4)11-6-8-15(26)21(32)17(11)28/h5-9,25-33H,1-4H3.
What are the key properties of 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol?
4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol has a molecular weight of 458.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 20692399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).