(1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

C33H34O9 — CID 139367022

About (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

(1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (PubChem CID 139367022) has the molecular formula C33H34O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.

Molecular Properties

• Compound Name: (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
• PubChem CID: 139367022
• Molecular Formula: C33H34O9
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.22
• IUPAC Name: (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
• SMILES: c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](O[C@@H]3[C@H]4O[C@H]4[C@H]4OC[C@@H]3O4)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
• InChI: InChI=1S/C33H34O9/c1-4-10-20(11-5-1)16-34-27-25-23(18-36-31(41-25)22-14-8-3-9-15-22)39-33(29(27)35-17-21-12-6-2-7-13-21)42-26-24-19-37-32(38-24)30-28(26)40-30/h1-15,23-33H,16-19H2/t23-,24+,25-,26+,27+,28-,29-,30-,31?,32+,33+/m1/s1
• InChIKey: SSTGUJLILULBIW-MUTMPQCZSA-N
• XLogP: 3.90
• TPSA: 86.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?

The IUPAC name of (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (CID 139367022) is (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.

What is the SMILES notation for (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?

The canonical SMILES for (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](O[C@@H]3[C@H]4O[C@H]4[C@H]4OC[C@@H]3O4)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1.

What is the InChIKey of (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?

The InChIKey is SSTGUJLILULBIW-MUTMPQCZSA-N. The full InChI is InChI=1S/C33H34O9/c1-4-10-20(11-5-1)16-34-27-25-23(18-36-31(41-25)22-14-8-3-9-15-22)39-33(29(27)35-17-21-12-6-2-7-13-21)42-26-24-19-37-32(38-24)30-28(26)40-30/h1-15,23-33H,16-19H2/t23-,24+,25-,26+,27+,28-,29-,30-,31?,32+,33+/m1/s1.

What are the key properties of (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?

(1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane has a molecular weight of 574.63 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 139367022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).