[(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate

C21H36O8 — CID 167023934

IUPAC[(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate
SMILESCCCCO[C@H]1C(OC(=O)CCC)COC(OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C21H36O8/c1-5-9-13-25-19-15(27-16(22)10-6-2)14-26-21(29-18(24)12-8-4)20(19)28-17(23)11-7-3/h15,19-21H,5-14H2,1-4H3/t15?,19-,20+,21?/m0/s1
InChIKeyKTRPHFSBWORENE-AVYCVOBVSA-N
MW416.51 g/mol
LogP3.30
Rot. Bonds13

About [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate

[(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate (PubChem CID 167023934) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate.

Molecular Properties

Compound Name[(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate
PubChem CID167023934
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name[(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate
SMILESCCCCO[C@H]1C(OC(=O)CCC)COC(OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C21H36O8/c1-5-9-13-25-19-15(27-16(22)10-6-2)14-26-21(29-18(24)12-8-4)20(19)28-17(23)11-7-3/h15,19-21H,5-14H2,1-4H3/t15?,19-,20+,21?/m0/s1
InChIKeyKTRPHFSBWORENE-AVYCVOBVSA-N
XLogP3.30
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide
CID 156904574
4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide
CID 156904570
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl] 4-[methyl(prop-2-ynyl)amino]butanoate
CID 146668167
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146628844
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 163893061
[(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate
CID 118460578
5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid
CID 137357254

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate?
The IUPAC name of [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate (CID 167023934) is [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate.
What is the SMILES notation for [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate?
The canonical SMILES for [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate is CCCCO[C@H]1C(OC(=O)CCC)COC(OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate?
The InChIKey is KTRPHFSBWORENE-AVYCVOBVSA-N. The full InChI is InChI=1S/C21H36O8/c1-5-9-13-25-19-15(27-16(22)10-6-2)14-26-21(29-18(24)12-8-4)20(19)28-17(23)11-7-3/h15,19-21H,5-14H2,1-4H3/t15?,19-,20+,21?/m0/s1.
What are the key properties of [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate?
[(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate has a molecular weight of 416.51 g/mol, XLogP of 3.30, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate is sourced from PubChem (CID 167023934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).