5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol

C42H38O10 — CID 172870789

About 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol

5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol (PubChem CID 172870789) has the molecular formula C42H38O10 and a molecular weight of 702.76 g/mol. Its IUPAC name is 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol
• PubChem CID: 172870789
• Molecular Formula: C42H38O10
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.25
• IUPAC Name: 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol
• SMILES: Oc1cccc(CCc2ccc(O)c(Oc3cc(CCc4cc(O)c(O)c(O)c4)cc(Oc4cc(CCc5cccc(O)c5)ccc4O)c3O)c2)c1
• InChI: InChI=1S/C42H38O10/c43-31-5-1-3-25(17-31)7-9-27-13-15-33(45)37(21-27)51-39-23-30(12-11-29-19-35(47)41(49)36(48)20-29)24-40(42(39)50)52-38-22-28(14-16-34(38)46)10-8-26-4-2-6-32(44)18-26/h1-6,13-24,43-50H,7-12H2
• InChIKey: UVIYJFVXRQOJHA-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol?

The IUPAC name of 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol (CID 172870789) is 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol.

What is the SMILES notation for 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol?

The canonical SMILES for 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol is Oc1cccc(CCc2ccc(O)c(Oc3cc(CCc4cc(O)c(O)c(O)c4)cc(Oc4cc(CCc5cccc(O)c5)ccc4O)c3O)c2)c1.

What is the InChIKey of 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol?

The InChIKey is UVIYJFVXRQOJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O10/c43-31-5-1-3-25(17-31)7-9-27-13-15-33(45)37(21-27)51-39-23-30(12-11-29-19-35(47)41(49)36(48)20-29)24-40(42(39)50)52-38-22-28(14-16-34(38)46)10-8-26-4-2-6-32(44)18-26/h1-6,13-24,43-50H,7-12H2.

What are the key properties of 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol?

5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol has a molecular weight of 702.76 g/mol, XLogP of 8.27, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 172870789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).