[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate

C10H20O8 — CID 166926018

IUPAC[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C10H20O8/c1-5(12)2-8(15)18-4-7(14)10(17)9(16)6(13)3-11/h5-7,9-14,16-17H,2-4H2,1H3/t5?,6-,7-,9-,10-/m0/s1
InChIKeyUYJDTOAPMRRTRM-YYBXZTIXSA-N
MW268.26 g/mol
LogP-3.26
Rot. Bonds8

About [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate

[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate (PubChem CID 166926018) has the molecular formula C10H20O8 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
PubChem CID166926018
Molecular FormulaC10H20O8
Molecular Weight268.26 g/mol
Exact Mass268.12
IUPAC Name[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C10H20O8/c1-5(12)2-8(15)18-4-7(14)10(17)9(16)6(13)3-11/h5-7,9-14,16-17H,2-4H2,1H3/t5?,6-,7-,9-,10-/m0/s1
InChIKeyUYJDTOAPMRRTRM-YYBXZTIXSA-N
XLogP-3.26
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.26
LogP ≤ 5-3.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate with MolForge

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Related Compounds

[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
CID 87838346
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
[(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
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexyl] 2-aminoacetate
CID 175926950
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate?
The IUPAC name of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate (CID 166926018) is [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate.
What is the SMILES notation for [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate?
The canonical SMILES for [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate is CC(O)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate?
The InChIKey is UYJDTOAPMRRTRM-YYBXZTIXSA-N. The full InChI is InChI=1S/C10H20O8/c1-5(12)2-8(15)18-4-7(14)10(17)9(16)6(13)3-11/h5-7,9-14,16-17H,2-4H2,1H3/t5?,6-,7-,9-,10-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate?
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate has a molecular weight of 268.26 g/mol, XLogP of -3.26, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate is sourced from PubChem (CID 166926018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).