[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate

C21H34O9 — CID 130188370

IUPAC[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C21H34O9/c1-5-9-15(22)26-13-14-19(28-16(23)10-6-2)20(29-17(24)11-7-3)21(27-14)30-18(25)12-8-4/h14,19-21H,5-13H2,1-4H3/t14-,19-,20-,21?/m1/s1
InChIKeyVGYKKJPXMCPRGO-XCKWHVFBSA-N
MW430.49 g/mol
LogP2.82
Rot. Bonds13

About [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate

[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate (PubChem CID 130188370) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
PubChem CID130188370
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C21H34O9/c1-5-9-15(22)26-13-14-19(28-16(23)10-6-2)20(29-17(24)11-7-3)21(27-14)30-18(25)12-8-4/h14,19-21H,5-13H2,1-4H3/t14-,19-,20-,21?/m1/s1
InChIKeyVGYKKJPXMCPRGO-XCKWHVFBSA-N
XLogP2.82
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate
CID 51349599
1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628887
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
CID 156904533
[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
CID 90111027
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate (CID 130188370) is [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate?
The InChIKey is VGYKKJPXMCPRGO-XCKWHVFBSA-N. The full InChI is InChI=1S/C21H34O9/c1-5-9-15(22)26-13-14-19(28-16(23)10-6-2)20(29-17(24)11-7-3)21(27-14)30-18(25)12-8-4/h14,19-21H,5-13H2,1-4H3/t14-,19-,20-,21?/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate?
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate has a molecular weight of 430.49 g/mol, XLogP of 2.82, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate is sourced from PubChem (CID 130188370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).