6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

C31H35NO7S — CID 6673925

About 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 6673925) has the molecular formula C31H35NO7S and a molecular weight of 565.69 g/mol. Its IUPAC name is 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• PubChem CID: 6673925
• Molecular Formula: C31H35NO7S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.21
• IUPAC Name: 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• SMILES: COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C31H35NO7S/c1-37-26-6-2-3-7-28(26)40-20-25-18-27(22-12-10-21(19-33)11-13-22)39-31(38-25)23-14-16-24(17-15-23)32-29(34)8-4-5-9-30(35)36/h2-3,6-7,10-17,25,27,31,33H,4-5,8-9,18-20H2,1H3,(H,32,34)(H,35,36)/t25-,27+,31+/m1/s1
• InChIKey: SGEMKGJZGYFREM-NFWIRQETSA-N
• XLogP: 6.11
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The IUPAC name of 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 6673925) is 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The canonical SMILES for 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCCC(=O)O)cc2)O1.

What is the InChIKey of 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The InChIKey is SGEMKGJZGYFREM-NFWIRQETSA-N. The full InChI is InChI=1S/C31H35NO7S/c1-37-26-6-2-3-7-28(26)40-20-25-18-27(22-12-10-21(19-33)11-13-22)39-31(38-25)23-14-16-24(17-15-23)32-29(34)8-4-5-9-30(35)36/h2-3,6-7,10-17,25,27,31,33H,4-5,8-9,18-20H2,1H3,(H,32,34)(H,35,36)/t25-,27+,31+/m1/s1.

What are the key properties of 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 565.69 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 6673925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).