(2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H23NO7 — CID 71451647

IUPAC(2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C15H23NO7/c1-5-10(6-2)22-15-13(16-8(3)17)11(21-9(4)18)7-12(23-15)14(19)20/h7,10-11,13,15H,5-6H2,1-4H3,(H,16,17)(H,19,20)/t11-,13+,15+/m0/s1
InChIKeyXVFKNVVBINWIOE-NJZAAPMLSA-N
MW329.35 g/mol
LogP0.95
Rot. Bonds7

About (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71451647) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71451647
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C15H23NO7/c1-5-10(6-2)22-15-13(16-8(3)17)11(21-9(4)18)7-12(23-15)14(19)20/h7,10-11,13,15H,5-6H2,1-4H3,(H,16,17)(H,19,20)/t11-,13+,15+/m0/s1
InChIKeyXVFKNVVBINWIOE-NJZAAPMLSA-N
XLogP0.95
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71451647) is (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is XVFKNVVBINWIOE-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H23NO7/c1-5-10(6-2)22-15-13(16-8(3)17)11(21-9(4)18)7-12(23-15)14(19)20/h7,10-11,13,15H,5-6H2,1-4H3,(H,16,17)(H,19,20)/t11-,13+,15+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71451647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).