[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate

C34H24O22 — CID 91267430

About [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate (PubChem CID 91267430) has the molecular formula C34H24O22 and a molecular weight of 784.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate
• PubChem CID: 91267430
• Molecular Formula: C34H24O22
• Molecular Weight: 784.54 g/mol
• Exact Mass: 784.08
• IUPAC Name: [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate
• SMILES: O=C[C@H](OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c34)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C34H24O22/c35-6-16(41)22(43)25(46)18(7-36)53-34(51)11-4-15(40)24(45)30(56-31(48)8-1-12(37)21(42)13(38)2-8)27(11)52-17-5-10-20-19-9(32(49)55-29(20)26(17)47)3-14(39)23(44)28(19)54-33(10)50/h1-5,7,16,18,22,25,35,37-47H,6H2/t16-,18+,22-,25-/m1/s1
• InChIKey: LQGCKKUWKFHXBQ-ZIGQSTSDSA-N
• XLogP: -0.05
• TPSA: 382.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.54
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate?

The IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate (CID 91267430) is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate is O=C[C@H](OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c34)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate?

The InChIKey is LQGCKKUWKFHXBQ-ZIGQSTSDSA-N. The full InChI is InChI=1S/C34H24O22/c35-6-16(41)22(43)25(46)18(7-36)53-34(51)11-4-15(40)24(45)30(56-31(48)8-1-12(37)21(42)13(38)2-8)27(11)52-17-5-10-20-19-9(32(49)55-29(20)26(17)47)3-14(39)23(44)28(19)54-33(10)50/h1-5,7,16,18,22,25,35,37-47H,6H2/t16-,18+,22-,25-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate?

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate has a molecular weight of 784.54 g/mol, XLogP of -0.05, 11 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-[(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]benzoate is sourced from PubChem (CID 91267430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).