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

C30H30BrNO7 — CID 54186877

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

2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 54186877) has the molecular formula C30H30BrNO7 and a molecular weight of 596.47 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• PubChem CID: 54186877
• Molecular Formula: C30H30BrNO7
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.12
• IUPAC Name: 2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCCBr)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C30H30BrNO7/c31-15-16-37-30-25(32-28(34)22-13-7-8-14-23(22)29(32)35)27(38-18-21-11-5-2-6-12-21)26(33)24(39-30)19-36-17-20-9-3-1-4-10-20/h1-14,24-27,30,33H,15-19H2/t24-,25-,26-,27-,30-/m1/s1
• InChIKey: PFSCXYVCOVROHK-ASQLHGERSA-N
• XLogP: 3.95
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 54186877) is 2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCCBr)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1.

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

The InChIKey is PFSCXYVCOVROHK-ASQLHGERSA-N. The full InChI is InChI=1S/C30H30BrNO7/c31-15-16-37-30-25(32-28(34)22-13-7-8-14-23(22)29(32)35)27(38-18-21-11-5-2-6-12-21)26(33)24(39-30)19-36-17-20-9-3-1-4-10-20/h1-14,24-27,30,33H,15-19H2/t24-,25-,26-,27-,30-/m1/s1.

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

2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 596.47 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 54186877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).