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

C33H31NO6S — CID 6701611

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

4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701611) has the molecular formula C33H31NO6S and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6701611
• Molecular Formula: C33H31NO6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.19
• IUPAC Name: 4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNC(=O)c4ccccc4)cc3)O2)cc1
• InChI: InChI=1S/C33H31NO6S/c35-20-23-8-10-24(11-9-23)30-18-28(21-41-29-16-14-26(15-17-29)32(37)38)39-33(40-30)27-12-6-22(7-13-27)19-34-31(36)25-4-2-1-3-5-25/h1-17,28,30,33,35H,18-21H2,(H,34,36)(H,37,38)/t28-,30+,33+/m1/s1
• InChIKey: BATHVROMLGYIAF-CDTKPYNKSA-N
• XLogP: 6.14
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701611) is 4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNC(=O)c4ccccc4)cc3)O2)cc1.

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

The InChIKey is BATHVROMLGYIAF-CDTKPYNKSA-N. The full InChI is InChI=1S/C33H31NO6S/c35-20-23-8-10-24(11-9-23)30-18-28(21-41-29-16-14-26(15-17-29)32(37)38)39-33(40-30)27-12-6-22(7-13-27)19-34-31(36)25-4-2-1-3-5-25/h1-17,28,30,33,35H,18-21H2,(H,34,36)(H,37,38)/t28-,30+,33+/m1/s1.

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

4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 569.68 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).