benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate

C35H34O8 — CID 101409465

About benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate

benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate (PubChem CID 101409465) has the molecular formula C35H34O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
• PubChem CID: 101409465
• Molecular Formula: C35H34O8
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.23
• IUPAC Name: benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
• SMILES: O=C(OCc1ccccc1)c1ccccc1CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C35H34O8/c36-30-31-29(23-41-34(43-31)26-16-8-3-9-17-26)42-35(32(30)38-20-24-12-4-1-5-13-24)40-22-27-18-10-11-19-28(27)33(37)39-21-25-14-6-2-7-15-25/h1-19,29-32,34-36H,20-23H2/t29-,30+,31+,32-,34?,35-/m1/s1
• InChIKey: UCXDDSGYQNHXQG-VMWDKRNKSA-N
• XLogP: 5.35
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate (CID 101409465) is benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate.

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

The canonical SMILES for benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate is O=C(OCc1ccccc1)c1ccccc1CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccccc1.

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

The InChIKey is UCXDDSGYQNHXQG-VMWDKRNKSA-N. The full InChI is InChI=1S/C35H34O8/c36-30-31-29(23-41-34(43-31)26-16-8-3-9-17-26)42-35(32(30)38-20-24-12-4-1-5-13-24)40-22-27-18-10-11-19-28(27)33(37)39-21-25-14-6-2-7-15-25/h1-19,29-32,34-36H,20-23H2/t29-,30+,31+,32-,34?,35-/m1/s1.

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

benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate has a molecular weight of 582.65 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate is sourced from PubChem (CID 101409465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).