(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol

C40H42O11 — CID 58699845

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

(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol (PubChem CID 58699845) has the molecular formula C40H42O11 and a molecular weight of 698.77 g/mol. Its IUPAC name is (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol.

Molecular Properties

• Compound Name: (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
• PubChem CID: 58699845
• Molecular Formula: C40H42O11
• Molecular Weight: 698.77 g/mol
• Exact Mass: 698.27
• IUPAC Name: (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
• SMILES: OC1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)C1O[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)C1O
• InChI: InChI=1S/C40H42O11/c41-31-34(43-21-25-13-5-1-6-14-25)32-30(24-46-38(49-32)27-17-9-3-10-18-27)48-40(31)51-36-35(44-22-26-15-7-2-8-16-26)33-29(47-37(36)42)23-45-39(50-33)28-19-11-4-12-20-28/h1-20,29-42H,21-24H2/t29?,30?,31?,32-,33-,34+,35-,36?,37?,38?,39?,40-/m0/s1
• InChIKey: FTYBDLRJRBBGBG-XKKSYGLFSA-N
• XLogP: 4.57
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.77
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?

The IUPAC name of (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol (CID 58699845) is (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol.

What is the SMILES notation for (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?

The canonical SMILES for (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol is OC1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)C1O[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)C1O.

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

The InChIKey is FTYBDLRJRBBGBG-XKKSYGLFSA-N. The full InChI is InChI=1S/C40H42O11/c41-31-34(43-21-25-13-5-1-6-14-25)32-30(24-46-38(49-32)27-17-9-3-10-18-27)48-40(31)51-36-35(44-22-26-15-7-2-8-16-26)33-29(47-37(36)42)23-45-39(50-33)28-19-11-4-12-20-28/h1-20,29-42H,21-24H2/t29?,30?,31?,32-,33-,34+,35-,36?,37?,38?,39?,40-/m0/s1.

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

(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol has a molecular weight of 698.77 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol is sourced from PubChem (CID 58699845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).