[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate

C39H42O11S2 — CID 163056433

About [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate

[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate (PubChem CID 163056433) has the molecular formula C39H42O11S2 and a molecular weight of 750.89 g/mol. Its IUPAC name is [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate.

Molecular Properties

• Compound Name: [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate
• PubChem CID: 163056433
• Molecular Formula: C39H42O11S2
• Molecular Weight: 750.89 g/mol
• Exact Mass: 750.22
• IUPAC Name: [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate
• SMILES: Cc1c(C)c(C(=O)Oc2c(C)c(O)c(C)c(C)c2SSC(=O)c2c(C)c(C)c(O)c(C)c2OC(=O)c2c(C)c(C)c(O)c(C)c2O)c(O)c(C)c1O
• InChI: InChI=1S/C39H42O11S2/c1-13-16(4)28(40)21(9)32(44)25(13)37(46)49-34-23(11)30(42)18(6)15(3)27(34)39(48)52-51-36-20(8)19(7)31(43)24(12)35(36)50-38(47)26-14(2)17(5)29(41)22(10)33(26)45/h40-45H,1-12H3
• InChIKey: VJWXHHWCQHNFDQ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 191.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	750.89
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate?

The IUPAC name of [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate (CID 163056433) is [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate.

What is the SMILES notation for [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate?

The canonical SMILES for [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate is Cc1c(C)c(C(=O)Oc2c(C)c(O)c(C)c(C)c2SSC(=O)c2c(C)c(C)c(O)c(C)c2OC(=O)c2c(C)c(C)c(O)c(C)c2O)c(O)c(C)c1O.

What is the InChIKey of [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate?

The InChIKey is VJWXHHWCQHNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O11S2/c1-13-16(4)28(40)21(9)32(44)25(13)37(46)49-34-23(11)30(42)18(6)15(3)27(34)39(48)52-51-36-20(8)19(7)31(43)24(12)35(36)50-38(47)26-14(2)17(5)29(41)22(10)33(26)45/h40-45H,1-12H3.

What are the key properties of [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate?

[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate has a molecular weight of 750.89 g/mol, XLogP of 8.64, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate is sourced from PubChem (CID 163056433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).