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

C18H23NO8 — CID 124761654

IUPAC(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@H]1O
InChIInChI=1S/C18H23NO8/c1-9(16(21)22)25-15-13(19-10(2)20)17(23)26-12-8-24-18(27-14(12)15)11-6-4-3-5-7-11/h3-7,9,12-15,17-18,23H,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,12+,13+,14-,15+,17-,18+/m1/s1
InChIKeyPEVDKHVZYOBAMV-FSPSFWTPSA-N
MW381.38 g/mol
LogP0.18
Rot. Bonds5

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

(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 124761654) has the molecular formula C18H23NO8 and a molecular weight of 381.38 g/mol. Its IUPAC name is (2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID124761654
Molecular FormulaC18H23NO8
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Name(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@H]1O
InChIInChI=1S/C18H23NO8/c1-9(16(21)22)25-15-13(19-10(2)20)17(23)26-12-8-24-18(27-14(12)15)11-6-4-3-5-7-11/h3-7,9,12-15,17-18,23H,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,12+,13+,14-,15+,17-,18+/m1/s1
InChIKeyPEVDKHVZYOBAMV-FSPSFWTPSA-N
XLogP0.18
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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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Related Compounds

2-[[(4aR,6S,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 56607150
(2R)-2-[[(2R,4aS,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 98091953
(2S)-2-[[(2S,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 40951068
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124645168
2-[[7-acetamido-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888102
N-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 169432577
2-[[7-acetamido-6-(4-chlorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888115
(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
2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
CID 102576482
N-[8-[1-[2-[2-[(7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoyl]hydrazinyl]-1-oxopropan-2-yl]oxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4873130
methyl (2R)-2-[[(2S,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 94005006
benzyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 54288087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 124761654) is (2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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](O[C@H](C)C(=O)O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@H]1O.
What is the InChIKey of (2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is PEVDKHVZYOBAMV-FSPSFWTPSA-N. The full InChI is InChI=1S/C18H23NO8/c1-9(16(21)22)25-15-13(19-10(2)20)17(23)26-12-8-24-18(27-14(12)15)11-6-4-3-5-7-11/h3-7,9,12-15,17-18,23H,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,12+,13+,14-,15+,17-,18+/m1/s1.
What are the key properties of (2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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 381.38 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-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 124761654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).