3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid

C14H22O8 — CID 156572981

IUPAC3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)COC(O)[C@@H]1CCC(=O)O
InChIInChI=1S/C14H22O8/c1-3-11(17)21-9-7-20-14(19)8(5-6-10(15)16)13(9)22-12(18)4-2/h8-9,13-14,19H,3-7H2,1-2H3,(H,15,16)/t8-,9-,13-,14?/m1/s1
InChIKeyKXJAHKJZRSQYJN-DVCIAYSJSA-N
MW318.32 g/mol
LogP0.46
Rot. Bonds7

About 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid

3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid (PubChem CID 156572981) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid
PubChem CID156572981
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)COC(O)[C@@H]1CCC(=O)O
InChIInChI=1S/C14H22O8/c1-3-11(17)21-9-7-20-14(19)8(5-6-10(15)16)13(9)22-12(18)4-2/h8-9,13-14,19H,3-7H2,1-2H3,(H,15,16)/t8-,9-,13-,14?/m1/s1
InChIKeyKXJAHKJZRSQYJN-DVCIAYSJSA-N
XLogP0.46
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate
CID 137357258
3-[(2S,3R,4S,5S)-2-methoxy-3,5-di(propanoyloxy)oxan-4-yl]propanoic acid
CID 146662882
2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid
CID 156573027
4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid
CID 143507655
bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146628844
(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
CID 146628891
[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
CID 162450779
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate
CID 146693321
1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146659291
(3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 2-methylpropanoate
CID 118047556
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid (CID 156572981) is 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid is CCC(=O)O[C@H]1[C@H](OC(=O)CC)COC(O)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid?
The InChIKey is KXJAHKJZRSQYJN-DVCIAYSJSA-N. The full InChI is InChI=1S/C14H22O8/c1-3-11(17)21-9-7-20-14(19)8(5-6-10(15)16)13(9)22-12(18)4-2/h8-9,13-14,19H,3-7H2,1-2H3,(H,15,16)/t8-,9-,13-,14?/m1/s1.
What are the key properties of 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid?
3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid has a molecular weight of 318.32 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid is sourced from PubChem (CID 156572981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).