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

C35H33NO8 — CID 68718298

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

2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 68718298) has the molecular formula C35H33NO8 and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• PubChem CID: 68718298
• Molecular Formula: C35H33NO8
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.22
• IUPAC Name: 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• SMILES: COc1ccccc1O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](O)O[C@@H]1COCc1ccccc1
• InChI: InChI=1S/C35H33NO8/c1-40-27-18-10-11-19-28(27)43-31-29(22-41-20-23-12-4-2-5-13-23)44-35(39)30(32(31)42-21-24-14-6-3-7-15-24)36-33(37)25-16-8-9-17-26(25)34(36)38/h2-19,29-32,35,39H,20-22H2,1H3/t29-,30-,31-,32-,35-/m1/s1
• InChIKey: JCONUWDNKVLCMK-PVEIOGNQSA-N
• XLogP: 4.63
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 68718298) is 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is COc1ccccc1O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](O)O[C@@H]1COCc1ccccc1.

What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The InChIKey is JCONUWDNKVLCMK-PVEIOGNQSA-N. The full InChI is InChI=1S/C35H33NO8/c1-40-27-18-10-11-19-28(27)43-31-29(22-41-20-23-12-4-2-5-13-23)44-35(39)30(32(31)42-21-24-14-6-3-7-15-24)36-33(37)25-16-8-9-17-26(25)34(36)38/h2-19,29-32,35,39H,20-22H2,1H3/t29-,30-,31-,32-,35-/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-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-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 68718298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).