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

C19H25NO8 — CID 134872777

IUPAC(2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@H](C)C(=O)O)[C@@H]1NC(C)=O
InChIInChI=1S/C19H25NO8/c1-10(17(22)23)26-16-14(20-11(2)21)19(24-3)27-13-9-25-18(28-15(13)16)12-7-5-4-6-8-12/h4-8,10,13-16,18-19H,9H2,1-3H3,(H,20,21)(H,22,23)/t10-,13-,14+,15-,16-,18-,19+/m1/s1
InChIKeyPDAYKQHANSZCPY-PPOBBITHSA-N
MW395.41 g/mol
LogP0.83
Rot. Bonds6

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

(2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 134872777) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID134872777
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@H](C)C(=O)O)[C@@H]1NC(C)=O
InChIInChI=1S/C19H25NO8/c1-10(17(22)23)26-16-14(20-11(2)21)19(24-3)27-13-9-25-18(28-15(13)16)12-7-5-4-6-8-12/h4-8,10,13-16,18-19H,9H2,1-3H3,(H,20,21)(H,22,23)/t10-,13-,14+,15-,16-,18-,19+/m1/s1
InChIKeyPDAYKQHANSZCPY-PPOBBITHSA-N
XLogP0.83
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The IUPAC name of (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 134872777) is (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-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 (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@H](C)C(=O)O)[C@@H]1NC(C)=O.
What is the InChIKey of (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is PDAYKQHANSZCPY-PPOBBITHSA-N. The full InChI is InChI=1S/C19H25NO8/c1-10(17(22)23)26-16-14(20-11(2)21)19(24-3)27-13-9-25-18(28-15(13)16)12-7-5-4-6-8-12/h4-8,10,13-16,18-19H,9H2,1-3H3,(H,20,21)(H,22,23)/t10-,13-,14+,15-,16-,18-,19+/m1/s1.
What are the key properties of (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
(2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-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 395.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-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 134872777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).