4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid

C12H20O9 — CID 135215318

IUPAC4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
SMILESCOCC1OC(OC)C(O)C(OC(=O)CCC(=O)O)C1O
InChIInChI=1S/C12H20O9/c1-18-5-6-9(16)11(10(17)12(19-2)20-6)21-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14)
InChIKeyMFOBAGNSJYCLIU-UHFFFAOYSA-N
MW308.28 g/mol
LogP-1.50
Rot. Bonds7

About 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid

4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid (PubChem CID 135215318) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
PubChem CID135215318
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
SMILESCOCC1OC(OC)C(O)C(OC(=O)CCC(=O)O)C1O
InChIInChI=1S/C12H20O9/c1-18-5-6-9(16)11(10(17)12(19-2)20-6)21-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14)
InChIKeyMFOBAGNSJYCLIU-UHFFFAOYSA-N
XLogP-1.50
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic 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-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 140885524
[(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate
CID 158793090
6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid
CID 162457093
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
CID 74085670
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
CID 163180208
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid (CID 135215318) is 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid is COCC1OC(OC)C(O)C(OC(=O)CCC(=O)O)C1O.
What is the InChIKey of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
The InChIKey is MFOBAGNSJYCLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O9/c1-18-5-6-9(16)11(10(17)12(19-2)20-6)21-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid?
4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid has a molecular weight of 308.28 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 135215318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).