4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

C60H62O19S — CID 10843834

About 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 10843834) has the molecular formula C60H62O19S and a molecular weight of 1119.20 g/mol. Its IUPAC name is 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• PubChem CID: 10843834
• Molecular Formula: C60H62O19S
• Molecular Weight: 1119.20 g/mol
• Exact Mass: 1118.36
• IUPAC Name: 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• SMILES: COc1ccc(S(=O)c2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(OC)c1C
• InChI: InChI=1S/C60H62O19S/c1-25-29(5)49(33(9)51(72-15)43(25)55(61)62)78-59(67)45-27(3)31(7)47(35(11)53(45)74-17)76-57(65)39-23-37(19-21-41(39)70-13)80(69)38-20-22-42(71-14)40(24-38)58(66)77-48-32(8)28(4)46(54(75-18)36(48)12)60(68)79-50-30(6)26(2)44(56(63)64)52(73-16)34(50)10/h19-24H,1-18H3,(H,61,62)(H,63,64)
• InChIKey: KJFZVDFNWZGYEN-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 252.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.20
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

The IUPAC name of 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 10843834) is 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

What is the SMILES notation for 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

The canonical SMILES for 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is COc1ccc(S(=O)c2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(OC)c1C.

What is the InChIKey of 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

The InChIKey is KJFZVDFNWZGYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62O19S/c1-25-29(5)49(33(9)51(72-15)43(25)55(61)62)78-59(67)45-27(3)31(7)47(35(11)53(45)74-17)76-57(65)39-23-37(19-21-41(39)70-13)80(69)38-20-22-42(71-14)40(24-38)58(66)77-48-32(8)28(4)46(54(75-18)36(48)12)60(68)79-50-30(6)26(2)44(56(63)64)52(73-16)34(50)10/h19-24H,1-18H3,(H,61,62)(H,63,64).

What are the key properties of 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 1119.20 g/mol, XLogP of 10.88, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-4-methoxyphenyl]sulfinyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 10843834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).