(2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

C9H15NO6 — CID 122222954

IUPAC(2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
SMILESC[C@@H](O[C@@H]1[C@@H](N)[C@@H]2OC[C@@H](O2)[C@H]1O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-3(8(12)13)15-7-5(10)9-14-2-4(16-9)6(7)11/h3-7,9,11H,2,10H2,1H3,(H,12,13)/t3-,4-,5-,6-,7-,9-/m1/s1
InChIKeyCHBVBQWDQGWKGS-KTZFPWNASA-N
MW233.22 g/mol
LogP-1.71
Rot. Bonds3

About (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

(2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid (PubChem CID 122222954) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
PubChem CID122222954
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name(2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
SMILESC[C@@H](O[C@@H]1[C@@H](N)[C@@H]2OC[C@@H](O2)[C@H]1O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-3(8(12)13)15-7-5(10)9-14-2-4(16-9)6(7)11/h3-7,9,11H,2,10H2,1H3,(H,12,13)/t3-,4-,5-,6-,7-,9-/m1/s1
InChIKeyCHBVBQWDQGWKGS-KTZFPWNASA-N
XLogP-1.71
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
The IUPAC name of (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid (CID 122222954) is (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
The canonical SMILES for (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid is C[C@@H](O[C@@H]1[C@@H](N)[C@@H]2OC[C@@H](O2)[C@H]1O)C(=O)O.
What is the InChIKey of (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
The InChIKey is CHBVBQWDQGWKGS-KTZFPWNASA-N. The full InChI is InChI=1S/C9H15NO6/c1-3(8(12)13)15-7-5(10)9-14-2-4(16-9)6(7)11/h3-7,9,11H,2,10H2,1H3,(H,12,13)/t3-,4-,5-,6-,7-,9-/m1/s1.
What are the key properties of (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
(2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid has a molecular weight of 233.22 g/mol, XLogP of -1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,2S,3R,4R,5R)-4-amino-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid is sourced from PubChem (CID 122222954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).