[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate

C27H24O18 — CID 163031085

About [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate

[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163031085) has the molecular formula C27H24O18 and a molecular weight of 636.47 g/mol. Its IUPAC name is [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 163031085
• Molecular Formula: C27H24O18
• Molecular Weight: 636.47 g/mol
• Exact Mass: 636.10
• IUPAC Name: [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OCC1OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
• InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)33)25(39)43-16-6-10(5-15(32)20(16)35)24(38)42-7-17-21(36)22(37)23(27(41)44-17)45-26(40)9-3-13(30)19(34)14(31)4-9/h1-6,17,21-23,27-37,41H,7H2
• InChIKey: HJERSDLXBDJXLB-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 310.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.47
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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 [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate (CID 163031085) is [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(OCC1OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.

What is the InChIKey of [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is HJERSDLXBDJXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)33)25(39)43-16-6-10(5-15(32)20(16)35)24(38)42-7-17-21(36)22(37)23(27(41)44-17)45-26(40)9-3-13(30)19(34)14(31)4-9/h1-6,17,21-23,27-37,41H,7H2.

What are the key properties of [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 636.47 g/mol, XLogP of -0.63, 7 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163031085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).