3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid

C12H19NO8 — CID 85086825

IUPAC3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid
SMILESCOC1(C(=O)O)C=CC(NC(C)=O)C(C(O)C(O)CO)O1
InChIInChI=1S/C12H19NO8/c1-6(15)13-7-3-4-12(20-2,11(18)19)21-10(7)9(17)8(16)5-14/h3-4,7-10,14,16-17H,5H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyIFCTWKPVIXQECG-UHFFFAOYSA-N
MW305.28 g/mol
LogP-2.41
Rot. Bonds6

About 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid

3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid (PubChem CID 85086825) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid
PubChem CID85086825
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid
SMILESCOC1(C(=O)O)C=CC(NC(C)=O)C(C(O)C(O)CO)O1
InChIInChI=1S/C12H19NO8/c1-6(15)13-7-3-4-12(20-2,11(18)19)21-10(7)9(17)8(16)5-14/h3-4,7-10,14,16-17H,5H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyIFCTWKPVIXQECG-UHFFFAOYSA-N
XLogP-2.41
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-2.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
CID 162647516
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid?
The IUPAC name of 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid (CID 85086825) is 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid.
What is the SMILES notation for 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid?
The canonical SMILES for 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid is COC1(C(=O)O)C=CC(NC(C)=O)C(C(O)C(O)CO)O1.
What is the InChIKey of 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid?
The InChIKey is IFCTWKPVIXQECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO8/c1-6(15)13-7-3-4-12(20-2,11(18)19)21-10(7)9(17)8(16)5-14/h3-4,7-10,14,16-17H,5H2,1-2H3,(H,13,15)(H,18,19).
What are the key properties of 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid?
3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid has a molecular weight of 305.28 g/mol, XLogP of -2.41, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid is sourced from PubChem (CID 85086825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).