(2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C29H31NO8 — CID 11885751

About (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

(2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 11885751) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• PubChem CID: 11885751
• Molecular Formula: C29H31NO8
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.20
• IUPAC Name: (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccc3ccccc3c2)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C29H31NO8/c1-17(27(32)33)36-26-24(30-18(2)31)29(34-15-19-12-13-20-8-6-7-11-22(20)14-19)37-23-16-35-28(38-25(23)26)21-9-4-3-5-10-21/h3-14,17,23-26,28-29H,15-16H2,1-2H3,(H,30,31)(H,32,33)/t17-,23-,24-,25-,26+,28+,29+/m0/s1
• InChIKey: CMBROJMFCSEQNR-BZUQHMMNSA-N
• XLogP: 3.56
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 11885751) is (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CC(=O)N[C@@H]1[C@H](OCc2ccc3ccccc3c2)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O.

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

The InChIKey is CMBROJMFCSEQNR-BZUQHMMNSA-N. The full InChI is InChI=1S/C29H31NO8/c1-17(27(32)33)36-26-24(30-18(2)31)29(34-15-19-12-13-20-8-6-7-11-22(20)14-19)37-23-16-35-28(38-25(23)26)21-9-4-3-5-10-21/h3-14,17,23-26,28-29H,15-16H2,1-2H3,(H,30,31)(H,32,33)/t17-,23-,24-,25-,26+,28+,29+/m0/s1.

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

(2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 521.57 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 11885751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).