2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid

C11H17NO6 — CID 129015250

IUPAC2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CC(=O)O)CC[C@H]1O2
InChIInChI=1S/C11H17NO6/c1-5(13)12-8-6-2-3-11(18-6,4-7(14)15)10(17)9(8)16/h6,8-10,16-17H,2-4H2,1H3,(H,12,13)(H,14,15)/t6-,8+,9-,10-,11-/m1/s1
InChIKeyVGNKVGPYYRCNNJ-RMJBVJBCSA-N
MW259.26 g/mol
LogP-1.38
Rot. Bonds3

About 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid

2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid (PubChem CID 129015250) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid
PubChem CID129015250
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CC(=O)O)CC[C@H]1O2
InChIInChI=1S/C11H17NO6/c1-5(13)12-8-6-2-3-11(18-6,4-7(14)15)10(17)9(8)16/h6,8-10,16-17H,2-4H2,1H3,(H,12,13)(H,14,15)/t6-,8+,9-,10-,11-/m1/s1
InChIKeyVGNKVGPYYRCNNJ-RMJBVJBCSA-N
XLogP-1.38
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid (CID 129015250) is 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CC(=O)O)CC[C@H]1O2.
What is the InChIKey of 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid?
The InChIKey is VGNKVGPYYRCNNJ-RMJBVJBCSA-N. The full InChI is InChI=1S/C11H17NO6/c1-5(13)12-8-6-2-3-11(18-6,4-7(14)15)10(17)9(8)16/h6,8-10,16-17H,2-4H2,1H3,(H,12,13)(H,14,15)/t6-,8+,9-,10-,11-/m1/s1.
What are the key properties of 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid?
2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid has a molecular weight of 259.26 g/mol, XLogP of -1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,4R,5R)-4-acetamido-2,3-dihydroxy-8-oxabicyclo[3.2.1]octan-1-yl]acetic acid is sourced from PubChem (CID 129015250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).