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

C17H26O9 — CID 156573027

IUPAC2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid
SMILESCCC(=O)OC1C(C(C)C(=O)O)OC[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C17H26O9/c1-5-11(18)24-10-8-23-14(9(4)17(21)22)16(26-13(20)7-3)15(10)25-12(19)6-2/h9-10,14-16H,5-8H2,1-4H3,(H,21,22)/t9?,10-,14?,15+,16?/m1/s1
InChIKeyYRVFOLTUVAKIQP-RRWFLNAZSA-N
MW374.39 g/mol
LogP1.07
Rot. Bonds8

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

2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid (PubChem CID 156573027) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid
PubChem CID156573027
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid
SMILESCCC(=O)OC1C(C(C)C(=O)O)OC[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C17H26O9/c1-5-11(18)24-10-8-23-14(9(4)17(21)22)16(26-13(20)7-3)15(10)25-12(19)6-2/h9-10,14-16H,5-8H2,1-4H3,(H,21,22)/t9?,10-,14?,15+,16?/m1/s1
InChIKeyYRVFOLTUVAKIQP-RRWFLNAZSA-N
XLogP1.07
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate
CID 137357258
bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146628844
3-[(3R,4R,5R)-2-hydroxy-4,5-di(propanoyloxy)oxan-3-yl]propanoic acid
CID 156572981
(3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 2-methylpropanoate
CID 118047556
(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
CID 146628891
1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146659291
[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
CID 162450779
[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(3-hydroxybutanoyloxy)oxan-3-yl] 3-hydroxybutanoate
CID 146693321
3-[(2S,3R,4S,5S)-2-methoxy-3,5-di(propanoyloxy)oxan-4-yl]propanoic acid
CID 146662882
[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate
CID 154935821
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
CID 118403211

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid?
The IUPAC name of 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid (CID 156573027) is 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid.
What is the SMILES notation for 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid?
The canonical SMILES for 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid is CCC(=O)OC1C(C(C)C(=O)O)OC[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid?
The InChIKey is YRVFOLTUVAKIQP-RRWFLNAZSA-N. The full InChI is InChI=1S/C17H26O9/c1-5-11(18)24-10-8-23-14(9(4)17(21)22)16(26-13(20)7-3)15(10)25-12(19)6-2/h9-10,14-16H,5-8H2,1-4H3,(H,21,22)/t9?,10-,14?,15+,16?/m1/s1.
What are the key properties of 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid?
2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid has a molecular weight of 374.39 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid is sourced from PubChem (CID 156573027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).