[(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

About [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6681116) has the molecular formula C31H35NO7S and a molecular weight of 565.69 g/mol. Its IUPAC name is [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name	[(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
PubChem CID	6681116
Molecular Formula	C31H35NO7S
Molecular Weight	565.69 g/mol
Exact Mass	565.21
IUPAC Name	[(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
SMILES	CC(=O)O[C@@H](C)C(=O)Nc1cccc(C2O[C@H](CSCCO)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
InChI	InChI=1S/C31H35NO7S/c1-20(37-21(2)35)30(36)32-26-10-6-9-25(17-26)31-38-27(19-40-16-15-33)28(23-7-4-3-5-8-23)29(39-31)24-13-11-22(18-34)12-14-24/h3-14,17,20,27-29,31,33-34H,15-16,18-19H2,1-2H3,(H,32,36)/t20-,27+,28+,29-,31?/m0/s1
InChIKey	KCJQNYLHRBBDTE-PTGWSMBQSA-N
XLogP	4.73
TPSA	114.32 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6681116) is [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc(C2O[C@H](CSCCO)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is KCJQNYLHRBBDTE-PTGWSMBQSA-N. The full InChI is InChI=1S/C31H35NO7S/c1-20(37-21(2)35)30(36)32-26-10-6-9-25(17-26)31-38-27(19-40-16-15-33)28(23-7-4-3-5-8-23)29(39-31)24-13-11-22(18-34)12-14-24/h3-14,17,20,27-29,31,33-34H,15-16,18-19H2,1-2H3,(H,32,36)/t20-,27+,28+,29-,31?/m0/s1.

What are the key properties of [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 565.69 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6681116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).