4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C34H29NO7S — CID 6690498

About 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6690498) has the molecular formula C34H29NO7S and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6690498
• Molecular Formula: C34H29NO7S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.17
• IUPAC Name: 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C[C@@H]1[C@H](CSc2ccc(C(=O)O)cc2)O[C@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C34H29NO7S/c1-20-29(19-43-26-15-13-23(14-16-26)33(39)40)41-34(42-30(20)22-11-9-21(18-36)10-12-22)24-5-4-6-25(17-24)35-31(37)27-7-2-3-8-28(27)32(35)38/h2-17,20,29-30,34,36H,18-19H2,1H3,(H,39,40)/t20-,29+,30+,34+/m1/s1
• InChIKey: FUHLUYTZUXCRCJ-FLCULLBDSA-N
• XLogP: 6.26
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6690498) is 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@@H]1[C@H](CSc2ccc(C(=O)O)cc2)O[C@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is FUHLUYTZUXCRCJ-FLCULLBDSA-N. The full InChI is InChI=1S/C34H29NO7S/c1-20-29(19-43-26-15-13-23(14-16-26)33(39)40)41-34(42-30(20)22-11-9-21(18-36)10-12-22)24-5-4-6-25(17-24)35-31(37)27-7-2-3-8-28(27)32(35)38/h2-17,20,29-30,34,36H,18-19H2,1H3,(H,39,40)/t20-,29+,30+,34+/m1/s1.

What are the key properties of 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 595.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6690498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).