4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol

C30H26O10 — CID 172870634

About 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol

4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol (PubChem CID 172870634) has the molecular formula C30H26O10 and a molecular weight of 546.53 g/mol. Its IUPAC name is 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol
• PubChem CID: 172870634
• Molecular Formula: C30H26O10
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.15
• IUPAC Name: 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol
• SMILES: Oc1cc(CCc2cc(O)c3c(c2)OCO3)c(-c2cc(O)c(O)cc2CCc2cc(O)c3c(c2)OCO3)cc1O
• InChI: InChI=1S/C30H26O10/c31-21-9-17(3-1-15-5-25(35)29-27(7-15)37-13-39-29)19(11-23(21)33)20-12-24(34)22(32)10-18(20)4-2-16-6-26(36)30-28(8-16)38-14-40-30/h5-12,31-36H,1-4,13-14H2
• InChIKey: JEBGNCDJISXUGB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
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 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol?

The IUPAC name of 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol (CID 172870634) is 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol.

What is the SMILES notation for 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol?

The canonical SMILES for 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol is Oc1cc(CCc2cc(O)c3c(c2)OCO3)c(-c2cc(O)c(O)cc2CCc2cc(O)c3c(c2)OCO3)cc1O.

What is the InChIKey of 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol?

The InChIKey is JEBGNCDJISXUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O10/c31-21-9-17(3-1-15-5-25(35)29-27(7-15)37-13-39-29)19(11-23(21)33)20-12-24(34)22(32)10-18(20)4-2-16-6-26(36)30-28(8-16)38-14-40-30/h5-12,31-36H,1-4,13-14H2.

What are the key properties of 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol?

4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol has a molecular weight of 546.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 172870634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).