[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate

C22H28O14 — CID 87546078

IUPAC[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC[C@@H](OC(=O)CC(C)=O)[C@@H](OC(=O)CC(C)=O)[C@H](OC(=O)CC(C)=O)[C@@H](O)C=O
InChIInChI=1S/C22H28O14/c1-11(24)5-17(29)33-10-16(34-18(30)6-12(2)25)22(36-20(32)8-14(4)27)21(15(28)9-23)35-19(31)7-13(3)26/h9,15-16,21-22,28H,5-8,10H2,1-4H3/t15-,16+,21+,22+/m0/s1
InChIKeyLGSZQKQFJMQZGG-LGFFLQIISA-N
MW516.45 g/mol
LogP-1.26
Rot. Bonds17

About [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate

[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate (PubChem CID 87546078) has the molecular formula C22H28O14 and a molecular weight of 516.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate
PubChem CID87546078
Molecular FormulaC22H28O14
Molecular Weight516.45 g/mol
Exact Mass516.15
IUPAC Name[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC[C@@H](OC(=O)CC(C)=O)[C@@H](OC(=O)CC(C)=O)[C@H](OC(=O)CC(C)=O)[C@@H](O)C=O
InChIInChI=1S/C22H28O14/c1-11(24)5-17(29)33-10-16(34-18(30)6-12(2)25)22(36-20(32)8-14(4)27)21(15(28)9-23)35-19(31)7-13(3)26/h9,15-16,21-22,28H,5-8,10H2,1-4H3/t15-,16+,21+,22+/m0/s1
InChIKeyLGSZQKQFJMQZGG-LGFFLQIISA-N
XLogP-1.26
TPSA210.78 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate with MolForge

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Related Compounds

[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
CID 166042043
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
CID 71749587
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate
CID 87395741
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
CID 118077612
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate (CID 87546078) is [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate is CC(=O)CC(=O)OC[C@@H](OC(=O)CC(C)=O)[C@@H](OC(=O)CC(C)=O)[C@H](OC(=O)CC(C)=O)[C@@H](O)C=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate?
The InChIKey is LGSZQKQFJMQZGG-LGFFLQIISA-N. The full InChI is InChI=1S/C22H28O14/c1-11(24)5-17(29)33-10-16(34-18(30)6-12(2)25)22(36-20(32)8-14(4)27)21(15(28)9-23)35-19(31)7-13(3)26/h9,15-16,21-22,28H,5-8,10H2,1-4H3/t15-,16+,21+,22+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate?
[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate has a molecular weight of 516.45 g/mol, XLogP of -1.26, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate is sourced from PubChem (CID 87546078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).