[(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate

C48H36O30 — CID 141118966

About [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate

[(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (PubChem CID 141118966) has the molecular formula C48H36O30 and a molecular weight of 1092.79 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 141118966
• Molecular Formula: C48H36O30
• Molecular Weight: 1092.79 g/mol
• Exact Mass: 1092.13
• IUPAC Name: [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1O[C@H](C(O)(C(=O)c2cc(O)c(O)c(O)c2)C(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C48H36O30/c49-19-1-13(2-20(50)31(19)61)40(67)48(73,41(68)14-3-21(51)32(62)22(52)4-14)42-38(75-44(70)16-7-25(55)34(64)26(56)8-16)37(74-43(69)15-5-23(53)33(63)24(54)6-15)39(76-45(71)17-9-27(57)35(65)28(58)10-17)47(77-42)78-46(72)18-11-29(59)36(66)30(60)12-18/h1-12,37-39,42,47,49-66,73H/t37-,38-,39+,42-,47?/m0/s1
• InChIKey: PBZDFQNHOKDUNL-YALDIJGCSA-N
• XLogP: 1.44
• TPSA: 532.94 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.79
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (CID 141118966) is [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate is O=C(OC1O[C@H](C(O)(C(=O)c2cc(O)c(O)c(O)c2)C(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is PBZDFQNHOKDUNL-YALDIJGCSA-N. The full InChI is InChI=1S/C48H36O30/c49-19-1-13(2-20(50)31(19)61)40(67)48(73,41(68)14-3-21(51)32(62)22(52)4-14)42-38(75-44(70)16-7-25(55)34(64)26(56)8-16)37(74-43(69)15-5-23(53)33(63)24(54)6-15)39(76-45(71)17-9-27(57)35(65)28(58)10-17)47(77-42)78-46(72)18-11-29(59)36(66)30(60)12-18/h1-12,37-39,42,47,49-66,73H/t37-,38-,39+,42-,47?/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?

[(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1092.79 g/mol, XLogP of 1.44, 13 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 141118966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).