4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid

C13H23NO7 — CID 170051192

IUPAC4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCCCO/N=C/[C@@H](O)C1OC(OC)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H23NO7/c1-4-5-20-14-7-10(16)11-8(2)9(15)6-13(19-3,21-11)12(17)18/h7-11,15-16H,4-6H2,1-3H3,(H,17,18)/b14-7+/t8?,9?,10-,11?,13?/m1/s1
InChIKeyZPAKYICSTJKMMG-ZTSCYJFOSA-N
MW305.33 g/mol
LogP-0.03
Rot. Bonds7

About 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid

4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid (PubChem CID 170051192) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
PubChem CID170051192
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCCCO/N=C/[C@@H](O)C1OC(OC)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H23NO7/c1-4-5-20-14-7-10(16)11-8(2)9(15)6-13(19-3,21-11)12(17)18/h7-11,15-16H,4-6H2,1-3H3,(H,17,18)/b14-7+/t8?,9?,10-,11?,13?/m1/s1
InChIKeyZPAKYICSTJKMMG-ZTSCYJFOSA-N
XLogP-0.03
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-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

Related Compounds

4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
CID 91135529
(2R,4R,5R)-6-[(2R)-1,2-dihydroxy-3-(methylamino)propyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylic acid
CID 121313131
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
CID 162167278
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
CID 59002765
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-methoxy-5-(propylamino)oxane-2-carboxylic acid
CID 102028042
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589
methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
CID 58083971
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665
(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583547
(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid (CID 170051192) is 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid is CCCO/N=C/[C@@H](O)C1OC(OC)(C(=O)O)CC(O)C1C.
What is the InChIKey of 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
The InChIKey is ZPAKYICSTJKMMG-ZTSCYJFOSA-N. The full InChI is InChI=1S/C13H23NO7/c1-4-5-20-14-7-10(16)11-8(2)9(15)6-13(19-3,21-11)12(17)18/h7-11,15-16H,4-6H2,1-3H3,(H,17,18)/b14-7+/t8?,9?,10-,11?,13?/m1/s1.
What are the key properties of 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 170051192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).