cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

C35H28O22 — CID 162940618

About cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 162940618) has the molecular formula C35H28O22 and a molecular weight of 800.59 g/mol. Its IUPAC name is cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 162940618
• Molecular Formula: C35H28O22
• Molecular Weight: 800.59 g/mol
• Exact Mass: 800.11
• IUPAC Name: cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(OC1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)CC(OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)/t23-,24+,29?,35?
• InChIKey: JQVXKQDWMIXILH-OCHBMKAOSA-N
• XLogP: 1.60
• TPSA: 385.26 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.59
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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 cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid (CID 162940618) is cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid is O=C(OC1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)CC(OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

The InChIKey is JQVXKQDWMIXILH-OCHBMKAOSA-N. The full InChI is InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)/t23-,24+,29?,35?.

What are the key properties of cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 800.59 g/mol, XLogP of 1.60, 9 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162940618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).