3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C15H20O11 — CID 162898204

IUPAC3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H](C)O1
InChIInChI=1S/C15H20O11/c1-5-10(19)14(6(2)24-5)26-15-13(22)12(21)11(20)7(25-15)4-23-9(18)3-8(16)17/h5,7,11-13,15,20-22H,3-4H2,1-2H3,(H,16,17)/t5-,7-,11-,12+,13-,15+/m1/s1
InChIKeyQJYOBEMAMLWZTF-JNOHPBAZSA-N
MW376.31 g/mol
LogP-1.95
Rot. Bonds6

About 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162898204) has the molecular formula C15H20O11 and a molecular weight of 376.31 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID162898204
Molecular FormulaC15H20O11
Molecular Weight376.31 g/mol
Exact Mass376.10
IUPAC Name3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H](C)O1
InChIInChI=1S/C15H20O11/c1-5-10(19)14(6(2)24-5)26-15-13(22)12(21)11(20)7(25-15)4-23-9(18)3-8(16)17/h5,7,11-13,15,20-22H,3-4H2,1-2H3,(H,16,17)/t5-,7-,11-,12+,13-,15+/m1/s1
InChIKeyQJYOBEMAMLWZTF-JNOHPBAZSA-N
XLogP-1.95
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid
CID 26391853
5-methyl-2-[2-[5-methyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-yl]propan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-3-one
CID 162976365
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 58061975
5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid
CID 162846523
3-[[(2S,3S,4S,5R,6S)-6-[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162952317
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate
CID 78200713
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 101192440
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663064
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663052
3-oxo-3-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 14730811
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
CID 101010453

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162898204) is 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is CC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H](C)O1.
What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is QJYOBEMAMLWZTF-JNOHPBAZSA-N. The full InChI is InChI=1S/C15H20O11/c1-5-10(19)14(6(2)24-5)26-15-13(22)12(21)11(20)7(25-15)4-23-9(18)3-8(16)17/h5,7,11-13,15,20-22H,3-4H2,1-2H3,(H,16,17)/t5-,7-,11-,12+,13-,15+/m1/s1.
What are the key properties of 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 376.31 g/mol, XLogP of -1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162898204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).