5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol

C30H30O7 — CID 10006248

About 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol

5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol (PubChem CID 10006248) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol.

Molecular Properties

• Compound Name: 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol
• PubChem CID: 10006248
• Molecular Formula: C30H30O7
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.20
• IUPAC Name: 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol
• SMILES: COc1cc(C(Cc2cccc(Oc3c(O)cccc3CCc3ccc(O)cc3)c2)OC)cc(O)c1O
• InChI: InChI=1S/C30H30O7/c1-35-27(22-17-26(33)29(34)28(18-22)36-2)16-20-5-3-7-24(15-20)37-30-21(6-4-8-25(30)32)12-9-19-10-13-23(31)14-11-19/h3-8,10-11,13-15,17-18,27,31-34H,9,12,16H2,1-2H3
• InChIKey: ZEFQIOKOILPWNA-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol?

The IUPAC name of 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol (CID 10006248) is 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol.

What is the SMILES notation for 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol?

The canonical SMILES for 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol is COc1cc(C(Cc2cccc(Oc3c(O)cccc3CCc3ccc(O)cc3)c2)OC)cc(O)c1O.

What is the InChIKey of 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol?

The InChIKey is ZEFQIOKOILPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7/c1-35-27(22-17-26(33)29(34)28(18-22)36-2)16-20-5-3-7-24(15-20)37-30-21(6-4-8-25(30)32)12-9-19-10-13-23(31)14-11-19/h3-8,10-11,13-15,17-18,27,31-34H,9,12,16H2,1-2H3.

What are the key properties of 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol?

5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol has a molecular weight of 502.56 g/mol, XLogP of 6.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 10006248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).