[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate

C13H26O6 — CID 22216382

IUPAC[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H26O6/c1-2-3-4-5-6-7-12(17)19-9-11(16)13(18)10(15)8-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11+,13+/m1/s1
InChIKeyWATKJWBYOFPDLW-MDZLAQPJSA-N
MW278.34 g/mol
LogP-0.03
Rot. Bonds11

About [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate (PubChem CID 22216382) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
PubChem CID22216382
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H26O6/c1-2-3-4-5-6-7-12(17)19-9-11(16)13(18)10(15)8-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11+,13+/m1/s1
InChIKeyWATKJWBYOFPDLW-MDZLAQPJSA-N
XLogP-0.03
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate?
The IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate (CID 22216382) is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate.
What is the SMILES notation for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate?
The canonical SMILES for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate is CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate?
The InChIKey is WATKJWBYOFPDLW-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H26O6/c1-2-3-4-5-6-7-12(17)19-9-11(16)13(18)10(15)8-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11+,13+/m1/s1.
What are the key properties of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate?
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate has a molecular weight of 278.34 g/mol, XLogP of -0.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate is sourced from PubChem (CID 22216382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).