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

C27H35NO7S — CID 3587995

IUPAC7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
SMILESO=C(O)CCCCCC(=O)Nc1ccc(C2OC(CSCCO)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H35NO7S/c29-14-15-36-18-23-16-24(20-8-6-19(17-30)7-9-20)35-27(34-23)21-10-12-22(13-11-21)28-25(31)4-2-1-3-5-26(32)33/h6-13,23-24,27,29-30H,1-5,14-18H2,(H,28,31)(H,32,33)
InChIKeyIZBVYBCXPABGOS-UHFFFAOYSA-N
MW517.64 g/mol
LogP4.42
Rot. Bonds14

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

7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 3587995) has the molecular formula C27H35NO7S and a molecular weight of 517.64 g/mol. Its IUPAC name is 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
PubChem CID3587995
Molecular FormulaC27H35NO7S
Molecular Weight517.64 g/mol
Exact Mass517.21
IUPAC Name7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
SMILESO=C(O)CCCCCC(=O)Nc1ccc(C2OC(CSCCO)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H35NO7S/c29-14-15-36-18-23-16-24(20-8-6-19(17-30)7-9-20)35-27(34-23)21-10-12-22(13-11-21)28-25(31)4-2-1-3-5-26(32)33/h6-13,23-24,27,29-30H,1-5,14-18H2,(H,28,31)(H,32,33)
InChIKeyIZBVYBCXPABGOS-UHFFFAOYSA-N
XLogP4.42
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 3577030
N'-hydroxy-N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6675945
7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 6672332
8-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6675959
5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672770
N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6675957
5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678314
2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677813
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 4586724
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
8-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6673643
1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706247

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?
The IUPAC name of 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 3587995) is 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?
The canonical SMILES for 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)Nc1ccc(C2OC(CSCCO)CC(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?
The InChIKey is IZBVYBCXPABGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO7S/c29-14-15-36-18-23-16-24(20-8-6-19(17-30)7-9-20)35-27(34-23)21-10-12-22(13-11-21)28-25(31)4-2-1-3-5-26(32)33/h6-13,23-24,27,29-30H,1-5,14-18H2,(H,28,31)(H,32,33).
What are the key properties of 7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?
7-[4-[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-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 3587995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).