[2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate

C14H19O12P — CID 59630926

IUPAC[2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate
SMILESCCC(=O)OC(COC(=O)CCC(C)=O)C1OC(=O)C(OP(=O)(O)O)=C1O
InChIInChI=1S/C14H19O12P/c1-3-9(16)24-8(6-23-10(17)5-4-7(2)15)12-11(18)13(14(19)25-12)26-27(20,21)22/h8,12,18H,3-6H2,1-2H3,(H2,20,21,22)
InChIKeyUEHKGTNDHBZHAU-UHFFFAOYSA-N
MW410.27 g/mol
LogP0.02
Rot. Bonds10

About [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate

[2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate (PubChem CID 59630926) has the molecular formula C14H19O12P and a molecular weight of 410.27 g/mol. Its IUPAC name is [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate.

Molecular Properties

Compound Name[2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate
PubChem CID59630926
Molecular FormulaC14H19O12P
Molecular Weight410.27 g/mol
Exact Mass410.06
IUPAC Name[2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate
SMILESCCC(=O)OC(COC(=O)CCC(C)=O)C1OC(=O)C(OP(=O)(O)O)=C1O
InChIInChI=1S/C14H19O12P/c1-3-9(16)24-8(6-23-10(17)5-4-7(2)15)12-11(18)13(14(19)25-12)26-27(20,21)22/h8,12,18H,3-6H2,1-2H3,(H2,20,21,22)
InChIKeyUEHKGTNDHBZHAU-UHFFFAOYSA-N
XLogP0.02
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 118268489
[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
CID 11423249
[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54690328
[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 130404672
CID 172873209
CID 172873209
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] propanoate
CID 71656699
trimagnesium;tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate);tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] phosphate)
CID 172741152
1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 54748038
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 54747990
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
[(2S)-2-acetyloxy-2-[(2R)-3,4-diacetyloxy-5-oxo-2H-furan-2-yl]ethyl] acetate
CID 15825769

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate?
The IUPAC name of [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate (CID 59630926) is [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate.
What is the SMILES notation for [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate?
The canonical SMILES for [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate is CCC(=O)OC(COC(=O)CCC(C)=O)C1OC(=O)C(OP(=O)(O)O)=C1O.
What is the InChIKey of [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate?
The InChIKey is UEHKGTNDHBZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O12P/c1-3-9(16)24-8(6-23-10(17)5-4-7(2)15)12-11(18)13(14(19)25-12)26-27(20,21)22/h8,12,18H,3-6H2,1-2H3,(H2,20,21,22).
What are the key properties of [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate?
[2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate has a molecular weight of 410.27 g/mol, XLogP of 0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate is sourced from PubChem (CID 59630926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).