2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C28H35NO9 — CID 90000218

About 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 90000218) has the molecular formula C28H35NO9 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• PubChem CID: 90000218
• Molecular Formula: C28H35NO9
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• SMILES: CC(O[C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12)C(=O)O
• InChI: InChI=1S/C28H35NO9/c1-17(24(30)31)35-23-21(29-27(32)38-28(2,3)4)26(33-15-18-11-7-5-8-12-18)36-20-16-34-25(37-22(20)23)19-13-9-6-10-14-19/h5-14,17,20-23,25-26H,15-16H2,1-4H3,(H,29,32)(H,30,31)/t17?,20-,21-,22-,23-,25-,26-/m1/s1
• InChIKey: HEFAGLMOBMAEIU-HQDJHZLSSA-N
• XLogP: 3.79
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The IUPAC name of 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 90000218) is 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

What is the SMILES notation for 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The canonical SMILES for 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CC(O[C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12)C(=O)O.

What is the InChIKey of 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The InChIKey is HEFAGLMOBMAEIU-HQDJHZLSSA-N. The full InChI is InChI=1S/C28H35NO9/c1-17(24(30)31)35-23-21(29-27(32)38-28(2,3)4)26(33-15-18-11-7-5-8-12-18)36-20-16-34-25(37-22(20)23)19-13-9-6-10-14-19/h5-14,17,20-23,25-26H,15-16H2,1-4H3,(H,29,32)(H,30,31)/t17?,20-,21-,22-,23-,25-,26-/m1/s1.

What are the key properties of 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 529.59 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4aR,6R,7R,8R,8aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 90000218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).