4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid

C12H20O9 — CID 140885524

IUPAC4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCO[C@H]1OC(COC(=O)CCC(=O)O)[C@@H](O)[C@H](OC)C1O
InChIInChI=1S/C12H20O9/c1-18-11-9(16)6(21-12(19-2)10(11)17)5-20-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14)/t6?,9-,10?,11+,12+/m1/s1
InChIKeyCUBLQYHBICNDKY-JCHWAPGNSA-N
MW308.28 g/mol
LogP-1.50
Rot. Bonds7

About 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 140885524) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID140885524
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCO[C@H]1OC(COC(=O)CCC(=O)O)[C@@H](O)[C@H](OC)C1O
InChIInChI=1S/C12H20O9/c1-18-11-9(16)6(21-12(19-2)10(11)17)5-20-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14)/t6?,9-,10?,11+,12+/m1/s1
InChIKeyCUBLQYHBICNDKY-JCHWAPGNSA-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-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
CID 135215318
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate
CID 102185269
3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
CID 74085670
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid (CID 140885524) is 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid is CO[C@H]1OC(COC(=O)CCC(=O)O)[C@@H](O)[C@H](OC)C1O.
What is the InChIKey of 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is CUBLQYHBICNDKY-JCHWAPGNSA-N. The full InChI is InChI=1S/C12H20O9/c1-18-11-9(16)6(21-12(19-2)10(11)17)5-20-8(15)4-3-7(13)14/h6,9-12,16-17H,3-5H2,1-2H3,(H,13,14)/t6?,9-,10?,11+,12+/m1/s1.
What are the key properties of 4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-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-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 140885524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).