[4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

C26H18O16 — CID 102497530

About [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

[4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 102497530) has the molecular formula C26H18O16 and a molecular weight of 586.41 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 102497530
• Molecular Formula: C26H18O16
• Molecular Weight: 586.41 g/mol
• Exact Mass: 586.06
• IUPAC Name: [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1COC(Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)C(O)C1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C26H18O16/c27-9-1-6(2-10(28)16(9)30)23(35)39-13-5-38-26(20(34)18(13)32)40-12-4-8-15-14-7(24(36)42-22(15)19(12)33)3-11(29)17(31)21(14)41-25(8)37/h1-4,13,18,20,26-34H,5H2
• InChIKey: BMBGSBIFXCOEBC-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 267.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.41
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 102497530) is [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(OC1COC(Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)C(O)C1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is BMBGSBIFXCOEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O16/c27-9-1-6(2-10(28)16(9)30)23(35)39-13-5-38-26(20(34)18(13)32)40-12-4-8-15-14-7(24(36)42-22(15)19(12)33)3-11(29)17(31)21(14)41-25(8)37/h1-4,13,18,20,26-34H,5H2.

What are the key properties of [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

[4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 586.41 g/mol, XLogP of 0.41, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102497530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).