4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol

C48H34O28 — CID 163031048

About 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol

4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol (PubChem CID 163031048) has the molecular formula C48H34O28 and a molecular weight of 1058.77 g/mol. Its IUPAC name is 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol
• PubChem CID: 163031048
• Molecular Formula: C48H34O28
• Molecular Weight: 1058.77 g/mol
• Exact Mass: 1058.12
• IUPAC Name: 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol
• SMILES: Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3Oc3cc(O)c(Oc4c(Oc5cc(O)c(O)c(Oc6cc(O)c(O)c(O)c6Oc6cc(O)c(O)c(O)c6)c5)cc(O)c(O)c4O)c(O)c3)c(O)c2)c(O)c1
• InChI: InChI=1S/C48H34O28/c49-14-1-25(56)43(26(57)2-14)71-16-6-27(58)44(28(59)7-16)75-34-13-24(55)38(65)41(68)47(34)73-17-8-29(60)45(30(61)9-17)76-48-32(11-22(53)39(66)42(48)69)70-18-5-21(52)36(63)31(10-18)74-33-12-23(54)37(64)40(67)46(33)72-15-3-19(50)35(62)20(51)4-15/h1-13,49-69H
• InChIKey: KOVWXZOTSITOMA-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 489.44 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.77
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	28

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 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol?

The IUPAC name of 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol (CID 163031048) is 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol.

What is the SMILES notation for 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol?

The canonical SMILES for 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol is Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3Oc3cc(O)c(Oc4c(Oc5cc(O)c(O)c(Oc6cc(O)c(O)c(O)c6Oc6cc(O)c(O)c(O)c6)c5)cc(O)c(O)c4O)c(O)c3)c(O)c2)c(O)c1.

What is the InChIKey of 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol?

The InChIKey is KOVWXZOTSITOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34O28/c49-14-1-25(56)43(26(57)2-14)71-16-6-27(58)44(28(59)7-16)75-34-13-24(55)38(65)41(68)47(34)73-17-8-29(60)45(30(61)9-17)76-48-32(11-22(53)39(66)42(48)69)70-18-5-21(52)36(63)31(10-18)74-33-12-23(54)37(64)40(67)46(33)72-15-3-19(50)35(62)20(51)4-15/h1-13,49-69H.

What are the key properties of 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol?

4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol has a molecular weight of 1058.77 g/mol, XLogP of 8.05, 14 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol is sourced from PubChem (CID 163031048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).