[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate

C12H22O8 — CID 54349209

IUPAC[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
SMILESCCC(=O)OC[C@H](OC(=O)CC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O8/c1-3-9(15)19-6-8(20-10(16)4-2)12(18)11(17)7(14)5-13/h7-8,11-14,17-18H,3-6H2,1-2H3/t7-,8+,11-,12-/m1/s1
InChIKeyUEMTUWOCJCKSIB-IWXIMVSXSA-N
MW294.30 g/mol
LogP-1.66
Rot. Bonds9

About [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate (PubChem CID 54349209) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
PubChem CID54349209
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
SMILESCCC(=O)OC[C@H](OC(=O)CC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O8/c1-3-9(15)19-6-8(20-10(16)4-2)12(18)11(17)7(14)5-13/h7-8,11-14,17-18H,3-6H2,1-2H3/t7-,8+,11-,12-/m1/s1
InChIKeyUEMTUWOCJCKSIB-IWXIMVSXSA-N
XLogP-1.66
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate
CID 87655343
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[(2S)-1,3-dihydroxybutan-2-yl] propanoate
CID 89114249
(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 176891819
[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
CID 173307038
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate
CID 129046480
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate (CID 54349209) is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate is CCC(=O)OC[C@H](OC(=O)CC)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate?
The InChIKey is UEMTUWOCJCKSIB-IWXIMVSXSA-N. The full InChI is InChI=1S/C12H22O8/c1-3-9(15)19-6-8(20-10(16)4-2)12(18)11(17)7(14)5-13/h7-8,11-14,17-18H,3-6H2,1-2H3/t7-,8+,11-,12-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate?
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate has a molecular weight of 294.30 g/mol, XLogP of -1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate is sourced from PubChem (CID 54349209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).