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

C38H38O12S — CID 10842569

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

4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 10842569) has the molecular formula C38H38O12S and a molecular weight of 718.78 g/mol. Its IUPAC name is 4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• PubChem CID: 10842569
• Molecular Formula: C38H38O12S
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.21
• IUPAC Name: 4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• SMILES: COc1ccc(Sc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C
• InChI: InChI=1S/C38H38O12S/c1-17-19(3)31(21(5)33(47-9)29(17)35(39)40)49-37(43)25-15-23(11-13-27(25)45-7)51-24-12-14-28(46-8)26(16-24)38(44)50-32-20(4)18(2)30(36(41)42)34(48-10)22(32)6/h11-16H,1-10H3,(H,39,40)(H,41,42)
• InChIKey: UALQYKWBZGFAOC-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 10842569) is 4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

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

The canonical SMILES for 4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is COc1ccc(Sc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C.

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

The InChIKey is UALQYKWBZGFAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O12S/c1-17-19(3)31(21(5)33(47-9)29(17)35(39)40)49-37(43)25-15-23(11-13-27(25)45-7)51-24-12-14-28(46-8)26(16-24)38(44)50-32-20(4)18(2)30(36(41)42)34(48-10)22(32)6/h11-16H,1-10H3,(H,39,40)(H,41,42).

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

4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 718.78 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-4-methoxyphenyl]sulfanyl-2-methoxybenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 10842569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).