2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

C29H27NO7 — CID 124929739

About 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 124929739) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
• PubChem CID: 124929739
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
• SMILES: CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H27NO7/c1-33-29-23(30-26(31)20-14-8-9-15-21(20)27(30)32)25(34-16-18-10-4-2-5-11-18)24-22(36-29)17-35-28(37-24)19-12-6-3-7-13-19/h2-15,22-25,28-29H,16-17H2,1H3/t22-,23-,24+,25-,28+,29-/m1/s1
• InChIKey: HYDHLSHOGOVBCQ-JDOXZILCSA-N
• XLogP: 3.72
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 124929739) is 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?

The InChIKey is HYDHLSHOGOVBCQ-JDOXZILCSA-N. The full InChI is InChI=1S/C29H27NO7/c1-33-29-23(30-26(31)20-14-8-9-15-21(20)27(30)32)25(34-16-18-10-4-2-5-11-18)24-22(36-29)17-35-28(37-24)19-12-6-3-7-13-19/h2-15,22-25,28-29H,16-17H2,1H3/t22-,23-,24+,25-,28+,29-/m1/s1.

What are the key properties of 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?

2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione has a molecular weight of 501.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 124929739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).