2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C32H27NO5S — CID 6699292

IUPAC2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C32H27NO5S/c34-19-21-13-15-22(16-14-21)29-18-25(20-39-26-9-2-1-3-10-26)37-32(38-29)23-7-6-8-24(17-23)33-30(35)27-11-4-5-12-28(27)31(33)36/h1-17,25,29,32,34H,18-20H2/t25-,29+,32+/m1/s1
InChIKeyCGFKXHKUQOMDNV-ISXOHIFFSA-N
MW537.64 g/mol
LogP6.32
Rot. Bonds7

About 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6699292) has the molecular formula C32H27NO5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
PubChem CID6699292
Molecular FormulaC32H27NO5S
Molecular Weight537.64 g/mol
Exact Mass537.16
IUPAC Name2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C32H27NO5S/c34-19-21-13-15-22(16-14-21)29-18-25(20-39-26-9-2-1-3-10-26)37-32(38-29)23-7-6-8-24(17-23)33-30(35)27-11-4-5-12-28(27)31(33)36/h1-17,25,29,32,34H,18-20H2/t25-,29+,32+/m1/s1
InChIKeyCGFKXHKUQOMDNV-ISXOHIFFSA-N
XLogP6.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6707415
N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 4287566
2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4285818
2-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6693906
2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4649950
2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701709
2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 3690107
2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 5081745
N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 4251612
2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6701929
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5224950
2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6708044

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6699292) is 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?
The InChIKey is CGFKXHKUQOMDNV-ISXOHIFFSA-N. The full InChI is InChI=1S/C32H27NO5S/c34-19-21-13-15-22(16-14-21)29-18-25(20-39-26-9-2-1-3-10-26)37-32(38-29)23-7-6-8-24(17-23)33-30(35)27-11-4-5-12-28(27)31(33)36/h1-17,25,29,32,34H,18-20H2/t25-,29+,32+/m1/s1.
What are the key properties of 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?
2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 537.64 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6699292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).