[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate

C18H28O9 — CID 137357329

IUPAC[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
SMILESCCC(=O)OC1O[C@@H](C)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C18H28O9/c1-6-11(19)24-15-10(5)23-18(27-14(22)9-4)17(26-13(21)8-3)16(15)25-12(20)7-2/h10,15-18H,6-9H2,1-5H3/t10-,15+,16+,17-,18?/m0/s1
InChIKeyDSJOGOWIKZNPFL-PMZGEXBGSA-N
MW388.41 g/mol
LogP1.65
Rot. Bonds8

About [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate

[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate (PubChem CID 137357329) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
PubChem CID137357329
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
SMILESCCC(=O)OC1O[C@@H](C)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C18H28O9/c1-6-11(19)24-15-10(5)23-18(27-14(22)9-4)17(26-13(21)8-3)16(15)25-12(20)7-2/h10,15-18H,6-9H2,1-5H3/t10-,15+,16+,17-,18?/m0/s1
InChIKeyDSJOGOWIKZNPFL-PMZGEXBGSA-N
XLogP1.65
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate with MolForge

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Related Compounds

[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2S,3R,4R,5S,6S)-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-4,5-di(propanoyloxy)oxan-3-yl] propanoate
CID 153313047
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] propanoate
CID 11465404
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 133126447

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate?
The IUPAC name of [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate (CID 137357329) is [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate?
The canonical SMILES for [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate is CCC(=O)OC1O[C@@H](C)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate?
The InChIKey is DSJOGOWIKZNPFL-PMZGEXBGSA-N. The full InChI is InChI=1S/C18H28O9/c1-6-11(19)24-15-10(5)23-18(27-14(22)9-4)17(26-13(21)8-3)16(15)25-12(20)7-2/h10,15-18H,6-9H2,1-5H3/t10-,15+,16+,17-,18?/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate?
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate has a molecular weight of 388.41 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate is sourced from PubChem (CID 137357329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).