[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate

C17H28O8 — CID 137357148

IUPAC[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]([C@H](C=O)OC(=O)CCC)[C@@H](CO)OC(=O)CCC
InChIInChI=1S/C17H28O8/c1-4-7-14(20)23-12(10-18)17(25-16(22)9-6-3)13(11-19)24-15(21)8-5-2/h10,12-13,17,19H,4-9,11H2,1-3H3/t12-,13+,17-/m0/s1
InChIKeyFOZPLTDETSYMOJ-AHIWAGSCSA-N
MW360.40 g/mol
LogP1.31
Rot. Bonds13

About [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate

[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate (PubChem CID 137357148) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
PubChem CID137357148
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]([C@H](C=O)OC(=O)CCC)[C@@H](CO)OC(=O)CCC
InChIInChI=1S/C17H28O8/c1-4-7-14(20)23-12(10-18)17(25-16(22)9-6-3)13(11-19)24-15(21)8-5-2/h10,12-13,17,19H,4-9,11H2,1-3H3/t12-,13+,17-/m0/s1
InChIKeyFOZPLTDETSYMOJ-AHIWAGSCSA-N
XLogP1.31
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
CID 54080902
[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate
CID 151266234
[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
CID 86308050
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
CID 22852311
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
3-formylheptan-4-yl butanoate
CID 173379831
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate?
The IUPAC name of [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate (CID 137357148) is [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate.
What is the SMILES notation for [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate?
The canonical SMILES for [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate is CCCC(=O)O[C@@H]([C@H](C=O)OC(=O)CCC)[C@@H](CO)OC(=O)CCC.
What is the InChIKey of [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate?
The InChIKey is FOZPLTDETSYMOJ-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H28O8/c1-4-7-14(20)23-12(10-18)17(25-16(22)9-6-3)13(11-19)24-15(21)8-5-2/h10,12-13,17,19H,4-9,11H2,1-3H3/t12-,13+,17-/m0/s1.
What are the key properties of [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate?
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate has a molecular weight of 360.40 g/mol, XLogP of 1.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate is sourced from PubChem (CID 137357148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).