2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C35H33NO8 — CID 11006483

IUPAC2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C35H33NO8/c1-40-25-16-18-26(19-17-25)43-35-30(36-33(38)27-14-8-9-15-28(27)34(36)39)32(42-21-24-12-6-3-7-13-24)31(37)29(44-35)22-41-20-23-10-4-2-5-11-23/h2-19,29-32,35,37H,20-22H2,1H3/t29-,30-,31-,32-,35-/m1/s1
InChIKeyQKFDXGIKVGVBGT-PVEIOGNQSA-N
MW595.65 g/mol
LogP4.63
Rot. Bonds11

About 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 11006483) has the molecular formula C35H33NO8 and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID11006483
Molecular FormulaC35H33NO8
Molecular Weight595.65 g/mol
Exact Mass595.22
IUPAC Name2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C35H33NO8/c1-40-25-16-18-26(19-17-25)43-35-30(36-33(38)27-14-8-9-15-28(27)34(36)39)32(42-21-24-12-6-3-7-13-24)31(37)29(44-35)22-41-20-23-10-4-2-5-11-23/h2-19,29-32,35,37H,20-22H2,1H3/t29-,30-,31-,32-,35-/m1/s1
InChIKeyQKFDXGIKVGVBGT-PVEIOGNQSA-N
XLogP4.63
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 11006483) is 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is QKFDXGIKVGVBGT-PVEIOGNQSA-N. The full InChI is InChI=1S/C35H33NO8/c1-40-25-16-18-26(19-17-25)43-35-30(36-33(38)27-14-8-9-15-28(27)34(36)39)32(42-21-24-12-6-3-7-13-24)31(37)29(44-35)22-41-20-23-10-4-2-5-11-23/h2-19,29-32,35,37H,20-22H2,1H3/t29-,30-,31-,32-,35-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 595.65 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 11006483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).