[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate

C15H28O6 — CID 54323669

IUPAC[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-9-14(19)21-13(11-17)15(20)12(18)10-16/h11-13,15-16,18,20H,2-10H2,1H3/t12-,13+,15+/m1/s1
InChIKeySTKJNUJQANSXKS-IPYPFGDCSA-N
MW304.38 g/mol
LogP0.95
Rot. Bonds13

About [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate

[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate (PubChem CID 54323669) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
PubChem CID54323669
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-9-14(19)21-13(11-17)15(20)12(18)10-16/h11-13,15-16,18,20H,2-10H2,1H3/t12-,13+,15+/m1/s1
InChIKeySTKJNUJQANSXKS-IPYPFGDCSA-N
XLogP0.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755
[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
CID 54080902
[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate
CID 142375402
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate?
The IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate (CID 54323669) is [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate.
What is the SMILES notation for [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate?
The canonical SMILES for [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate is CCCCCCCCCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate?
The InChIKey is STKJNUJQANSXKS-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-9-14(19)21-13(11-17)15(20)12(18)10-16/h11-13,15-16,18,20H,2-10H2,1H3/t12-,13+,15+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate?
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate has a molecular weight of 304.38 g/mol, XLogP of 0.95, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate is sourced from PubChem (CID 54323669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).