[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate

C12H22O8 — CID 102116279

IUPAC[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
SMILESCCC(=O)O[C@H]([C@@H](OC(=O)CC)[C@@H](O)CO)[C@H](O)CO
InChIInChI=1S/C12H22O8/c1-3-9(17)19-11(7(15)5-13)12(8(16)6-14)20-10(18)4-2/h7-8,11-16H,3-6H2,1-2H3/t7-,8+,11-,12-/m0/s1
InChIKeyGHJMGMJPOAQJFU-VVJJBPBLSA-N
MW294.30 g/mol
LogP-1.66
Rot. Bonds9

About [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate

[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate (PubChem CID 102116279) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
PubChem CID102116279
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
SMILESCCC(=O)O[C@H]([C@@H](OC(=O)CC)[C@@H](O)CO)[C@H](O)CO
InChIInChI=1S/C12H22O8/c1-3-9(17)19-11(7(15)5-13)12(8(16)6-14)20-10(18)4-2/h7-8,11-16H,3-6H2,1-2H3/t7-,8+,11-,12-/m0/s1
InChIKeyGHJMGMJPOAQJFU-VVJJBPBLSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate?
The IUPAC name of [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate (CID 102116279) is [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate.
What is the SMILES notation for [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate?
The canonical SMILES for [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate is CCC(=O)O[C@H]([C@@H](OC(=O)CC)[C@@H](O)CO)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate?
The InChIKey is GHJMGMJPOAQJFU-VVJJBPBLSA-N. The full InChI is InChI=1S/C12H22O8/c1-3-9(17)19-11(7(15)5-13)12(8(16)6-14)20-10(18)4-2/h7-8,11-16H,3-6H2,1-2H3/t7-,8+,11-,12-/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate?
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] 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 [(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate is sourced from PubChem (CID 102116279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).