[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate

C22H36O9 — CID 154935821

IUPAC[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate
SMILESCCCC(=O)OC[C@@H](OC(=O)CCC)C1OC[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C22H36O9/c1-5-9-17(23)27-13-15(29-18(24)10-6-2)21-22(31-20(26)12-8-4)16(14-28-21)30-19(25)11-7-3/h15-16,21-22H,5-14H2,1-4H3/t15-,16+,21?,22-/m1/s1
InChIKeyAUBUZTDFRJJDDE-MFGZZSJASA-N
MW444.52 g/mol
LogP2.86
Rot. Bonds14

About [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate

[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate (PubChem CID 154935821) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate.

Molecular Properties

Compound Name[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate
PubChem CID154935821
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate
SMILESCCCC(=O)OC[C@@H](OC(=O)CCC)C1OC[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C22H36O9/c1-5-9-17(23)27-13-15(29-18(24)10-6-2)21-22(31-20(26)12-8-4)16(14-28-21)30-19(25)11-7-3/h15-16,21-22H,5-14H2,1-4H3/t15-,16+,21?,22-/m1/s1
InChIKeyAUBUZTDFRJJDDE-MFGZZSJASA-N
XLogP2.86
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.86
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

[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
CID 153373323
CID 153373323
[(2R)-2-[(3R,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]oxolan-2-yl]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl] 1-methylpyrrolidine-3-carboxylate
CID 166042516
[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54296398
[(2R)-2-acetyloxy-2-[(2S,3R,4S)-4-acetyloxy-3-methoxyoxolan-2-yl]ethyl] acetate
CID 170851439
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate
CID 89150717
[(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate
CID 167023934
[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
CID 54516652
2-[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]propanoic acid
CID 156573027
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate?
The IUPAC name of [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate (CID 154935821) is [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate.
What is the SMILES notation for [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate?
The canonical SMILES for [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate is CCCC(=O)OC[C@@H](OC(=O)CCC)C1OC[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate?
The InChIKey is AUBUZTDFRJJDDE-MFGZZSJASA-N. The full InChI is InChI=1S/C22H36O9/c1-5-9-17(23)27-13-15(29-18(24)10-6-2)21-22(31-20(26)12-8-4)16(14-28-21)30-19(25)11-7-3/h15-16,21-22H,5-14H2,1-4H3/t15-,16+,21?,22-/m1/s1.
What are the key properties of [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate?
[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate has a molecular weight of 444.52 g/mol, XLogP of 2.86, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate is sourced from PubChem (CID 154935821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).