trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

C30H28O18 — CID 122211020

About trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid (PubChem CID 122211020) has the molecular formula C30H28O18 and a molecular weight of 676.54 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
• PubChem CID: 122211020
• Molecular Formula: C30H28O18
• Molecular Weight: 676.54 g/mol
• Exact Mass: 676.13
• IUPAC Name: trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
• SMILES: COc1cc(C(=O)O[C@@H]2CC(O)(C(=O)O)C[C@@H](OC(=O)c3cc(O)c(O)c(OC)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
• InChI: InChI=1S/C30H28O18/c1-44-18-7-12(5-16(33)23(18)36)26(38)46-20-9-30(43,29(41)42)10-21(47-27(39)13-6-17(34)24(37)19(8-13)45-2)25(20)48-28(40)11-3-14(31)22(35)15(32)4-11/h3-8,20-21,25,31-37,43H,9-10H2,1-2H3,(H,41,42)/t20-,21-,25?,30?/m1/s1
• InChIKey: IWFJLVIHYSLUDR-RCRDDINRSA-N
• XLogP: 1.23
• TPSA: 296.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.54
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid?

The IUPAC name of trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid (CID 122211020) is trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid is COc1cc(C(=O)O[C@@H]2CC(O)(C(=O)O)C[C@@H](OC(=O)c3cc(O)c(O)c(OC)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.

What is the InChIKey of trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid?

The InChIKey is IWFJLVIHYSLUDR-RCRDDINRSA-N. The full InChI is InChI=1S/C30H28O18/c1-44-18-7-12(5-16(33)23(18)36)26(38)46-20-9-30(43,29(41)42)10-21(47-27(39)13-6-17(34)24(37)19(8-13)45-2)25(20)48-28(40)11-3-14(31)22(35)15(32)4-11/h3-8,20-21,25,31-37,43H,9-10H2,1-2H3,(H,41,42)/t20-,21-,25?,30?/m1/s1.

What are the key properties of trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid?

trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid has a molecular weight of 676.54 g/mol, XLogP of 1.23, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 122211020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).