7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

C27H35NO7S — CID 6672332

About 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 6672332) has the molecular formula C27H35NO7S and a molecular weight of 517.64 g/mol. Its IUPAC name is 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 6672332
• Molecular Formula: C27H35NO7S
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.21
• IUPAC Name: 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C27H35NO7S/c29-13-14-36-18-23-16-24(20-11-9-19(17-30)10-12-20)35-27(34-23)21-5-4-6-22(15-21)28-25(31)7-2-1-3-8-26(32)33/h4-6,9-12,15,23-24,27,29-30H,1-3,7-8,13-14,16-18H2,(H,28,31)(H,32,33)/t23-,24+,27+/m1/s1
• InChIKey: NGILRKFNMWOKAH-DXBVXKBHSA-N
• XLogP: 4.42
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
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 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 6672332) is 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The InChIKey is NGILRKFNMWOKAH-DXBVXKBHSA-N. The full InChI is InChI=1S/C27H35NO7S/c29-13-14-36-18-23-16-24(20-11-9-19(17-30)10-12-20)35-27(34-23)21-5-4-6-22(15-21)28-25(31)7-2-1-3-8-26(32)33/h4-6,9-12,15,23-24,27,29-30H,1-3,7-8,13-14,16-18H2,(H,28,31)(H,32,33)/t23-,24+,27+/m1/s1.

What are the key properties of 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 517.64 g/mol, XLogP of 4.42, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 6672332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).