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

C40H42O12S2 — CID 11765754

IUPAC[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate
SMILESCc1c(C)c(C(=O)Oc2c(C)c(O)c(C)c(C)c2C(=O)SSC(=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
InChIInChI=1S/C40H42O12S2/c1-13-17(5)29(41)21(9)33(45)25(13)37(47)51-35-23(11)31(43)19(7)15(3)27(35)39(49)53-54-40(50)28-16(4)20(8)32(44)24(12)36(28)52-38(48)26-14(2)18(6)30(42)22(10)34(26)46/h41-46H,1-12H3
InChIKeyKETJYQNMUBBNOX-UHFFFAOYSA-N
MW778.90 g/mol
LogP8.42
Rot. Bonds6

About [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylbenzoyl]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-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate (PubChem CID 11765754) has the molecular formula C40H42O12S2 and a molecular weight of 778.90 g/mol. Its IUPAC name is [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylbenzoyl]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-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate
PubChem CID11765754
Molecular FormulaC40H42O12S2
Molecular Weight778.90 g/mol
Exact Mass778.21
IUPAC Name[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate
SMILESCc1c(C)c(C(=O)Oc2c(C)c(O)c(C)c(C)c2C(=O)SSC(=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
InChIInChI=1S/C40H42O12S2/c1-13-17(5)29(41)21(9)33(45)25(13)37(47)51-35-23(11)31(43)19(7)15(3)27(35)39(49)53-54-40(50)28-16(4)20(8)32(44)24(12)36(28)52-38(48)26-14(2)18(6)30(42)22(10)34(26)46/h41-46H,1-12H3
InChIKeyKETJYQNMUBBNOX-UHFFFAOYSA-N
XLogP8.42
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 58.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylbenzoyl]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-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate (CID 11765754) is [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylbenzoyl]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-trimethylbenzoyl]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-trimethylbenzoyl]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)c2C(=O)SSC(=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-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate?
The InChIKey is KETJYQNMUBBNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O12S2/c1-13-17(5)29(41)21(9)33(45)25(13)37(47)51-35-23(11)31(43)19(7)15(3)27(35)39(49)53-54-40(50)28-16(4)20(8)32(44)24(12)36(28)52-38(48)26-14(2)18(6)30(42)22(10)34(26)46/h41-46H,1-12H3.
What are the key properties of [2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylbenzoyl]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-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate has a molecular weight of 778.90 g/mol, XLogP of 8.42, 6 rotatable bonds, 6 hydrogen bond donors, and 14 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-trimethylbenzoyl]disulfanyl]carbonyl-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate is sourced from PubChem (CID 11765754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).