[5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate

C33H26O19 — CID 167164809

About [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate

[5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate (PubChem CID 167164809) has the molecular formula C33H26O19 and a molecular weight of 726.55 g/mol. Its IUPAC name is [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
• PubChem CID: 167164809
• Molecular Formula: C33H26O19
• Molecular Weight: 726.55 g/mol
• Exact Mass: 726.11
• IUPAC Name: [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC[C@@H]1CC[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)O1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
• InChI: InChI=1S/C33H26O19/c34-17-3-12(4-18(35)26(17)40)31(45)50-23-9-14(7-21(38)28(23)42)30(44)48-11-16-1-2-25(49-16)52-33(47)15-8-22(39)29(43)24(10-15)51-32(46)13-5-19(36)27(41)20(37)6-13/h3-10,16,25,34-43H,1-2,11H2/t16-,25-/m0/s1
• InChIKey: YGNNNROQXHLQNX-LMKMVOKYSA-N
• XLogP: 2.70
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate (CID 167164809) is [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate is O=C(OC[C@@H]1CC[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)O1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.

What is the InChIKey of [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?

The InChIKey is YGNNNROQXHLQNX-LMKMVOKYSA-N. The full InChI is InChI=1S/C33H26O19/c34-17-3-12(4-18(35)26(17)40)31(45)50-23-9-14(7-21(38)28(23)42)30(44)48-11-16-1-2-25(49-16)52-33(47)15-8-22(39)29(43)24(10-15)51-32(46)13-5-19(36)27(41)20(37)6-13/h3-10,16,25,34-43H,1-2,11H2/t16-,25-/m0/s1.

What are the key properties of [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?

[5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 726.55 g/mol, XLogP of 2.70, 9 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 167164809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).