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

C34H29NO6S — CID 11399062

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

2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 11399062) has the molecular formula C34H29NO6S and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
• PubChem CID: 11399062
• Molecular Formula: C34H29NO6S
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1
• InChI: InChI=1S/C34H29NO6S/c36-31-25-18-10-11-19-26(25)32(37)35(31)28-30(38-20-22-12-4-1-5-13-22)29-27(40-34(28)42-24-16-8-3-9-17-24)21-39-33(41-29)23-14-6-2-7-15-23/h1-19,27-30,33-34H,20-21H2/t27-,28-,29-,30-,33-,34+/m1/s1
• InChIKey: FISDDJLKTIGINZ-IGXPJUEDSA-N
• XLogP: 5.87
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.87
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-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 11399062) is 2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1.

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

The InChIKey is FISDDJLKTIGINZ-IGXPJUEDSA-N. The full InChI is InChI=1S/C34H29NO6S/c36-31-25-18-10-11-19-26(25)32(37)35(31)28-30(38-20-22-12-4-1-5-13-22)29-27(40-34(28)42-24-16-8-3-9-17-24)21-39-33(41-29)23-14-6-2-7-15-23/h1-19,27-30,33-34H,20-21H2/t27-,28-,29-,30-,33-,34+/m1/s1.

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

2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione has a molecular weight of 579.67 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 11399062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).