[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate

C22H18O10 — CID 165034822

About [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate

[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate (PubChem CID 165034822) has the molecular formula C22H18O10 and a molecular weight of 442.38 g/mol. Its IUPAC name is [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate.

Molecular Properties

• Compound Name: [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate
• PubChem CID: 165034822
• Molecular Formula: C22H18O10
• Molecular Weight: 442.38 g/mol
• Exact Mass: 442.09
• IUPAC Name: [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate
• SMILES: Cc1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(C)c(O)c3)c2)c1
• InChI: InChI=1S/C22H18O10/c1-9-3-15(25)19(27)17(4-9)31-22(30)12-7-16(26)20(28)18(8-12)32-21(29)11-5-13(23)10(2)14(24)6-11/h3-8,23-28H,1-2H3
• InChIKey: WVYZNEALLKYFKS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.38
LogP ≤ 5	2.98
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate?

The IUPAC name of [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate (CID 165034822) is [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate.

What is the SMILES notation for [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate?

The canonical SMILES for [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate is Cc1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(C)c(O)c3)c2)c1.

What is the InChIKey of [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate?

The InChIKey is WVYZNEALLKYFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O10/c1-9-3-15(25)19(27)17(4-9)31-22(30)12-7-16(26)20(28)18(8-12)32-21(29)11-5-13(23)10(2)14(24)6-11/h3-8,23-28H,1-2H3.

What are the key properties of [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate?

[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate has a molecular weight of 442.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate is sourced from PubChem (CID 165034822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).