8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid

C35H43NO7S — CID 6672395

About 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid

8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 6672395) has the molecular formula C35H43NO7S and a molecular weight of 621.80 g/mol. Its IUPAC name is 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 6672395
• Molecular Formula: C35H43NO7S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.28
• IUPAC Name: 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSCCO)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C35H43NO7S/c37-17-18-44-24-31-21-32(27-15-13-25(23-38)14-16-27)43-35(42-31)30-10-6-9-29(20-30)28-8-5-7-26(19-28)22-36-33(39)11-3-1-2-4-12-34(40)41/h5-10,13-16,19-20,31-32,35,37-38H,1-4,11-12,17-18,21-24H2,(H,36,39)(H,40,41)/t31-,32+,35+/m1/s1
• InChIKey: TUUNDQNSFQNAMP-RASJINCSSA-N
• XLogP: 6.16
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	6.16
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 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (CID 6672395) is 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSCCO)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is TUUNDQNSFQNAMP-RASJINCSSA-N. The full InChI is InChI=1S/C35H43NO7S/c37-17-18-44-24-31-21-32(27-15-13-25(23-38)14-16-27)43-35(42-31)30-10-6-9-29(20-30)28-8-5-7-26(19-28)22-36-33(39)11-3-1-2-4-12-34(40)41/h5-10,13-16,19-20,31-32,35,37-38H,1-4,11-12,17-18,21-24H2,(H,36,39)(H,40,41)/t31-,32+,35+/m1/s1.

What are the key properties of 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 621.80 g/mol, XLogP of 6.16, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 6672395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).