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

C35H31NO7 — CID 46780711

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

2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 46780711) has the molecular formula C35H31NO7 and a molecular weight of 577.63 g/mol. Its IUPAC name is 2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(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-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
• PubChem CID: 46780711
• Molecular Formula: C35H31NO7
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)OC2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C35H31NO7/c37-32-26-18-10-11-19-27(26)33(38)36(32)29-31(39-20-23-12-4-1-5-13-23)30-28(22-41-34(43-30)25-16-8-3-9-17-25)42-35(29)40-21-24-14-6-2-7-15-24/h1-19,28-31,34-35H,20-22H2/t28?,29-,30+,31+,34?,35+/m0/s1
• InChIKey: MOIKJQYGONYODK-RHWMEHNXSA-N
• XLogP: 5.29
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.29
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-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(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-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 46780711) is 2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(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-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(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-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)OC2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.

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

The InChIKey is MOIKJQYGONYODK-RHWMEHNXSA-N. The full InChI is InChI=1S/C35H31NO7/c37-32-26-18-10-11-19-27(26)33(38)36(32)29-31(39-20-23-12-4-1-5-13-23)30-28(22-41-34(43-30)25-16-8-3-9-17-25)42-35(29)40-21-24-14-6-2-7-15-24/h1-19,28-31,34-35H,20-22H2/t28?,29-,30+,31+,34?,35+/m0/s1.

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

2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(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 577.63 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(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 46780711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).