[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate

C23H38O10 — CID 164735721

IUPAC[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate
SMILESCCCC(=O)CO[C@H]1O[C@@H](OC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C23H38O10/c1-6-10-15(24)14-29-23-21(32-18(27)13-9-4)19(30-16(25)11-7-2)20(22(28-5)33-23)31-17(26)12-8-3/h19-23H,6-14H2,1-5H3/t19-,20-,21-,22-,23+/m1/s1
InChIKeyBCKMLQUXLLVKBH-JLMDMGSGSA-N
MW474.55 g/mol
LogP2.84
Rot. Bonds15

About [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate

[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate (PubChem CID 164735721) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate
PubChem CID164735721
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Name[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate
SMILESCCCC(=O)CO[C@H]1O[C@@H](OC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C23H38O10/c1-6-10-15(24)14-29-23-21(32-18(27)13-9-4)19(30-16(25)11-7-2)20(22(28-5)33-23)31-17(26)12-8-3/h19-23H,6-14H2,1-5H3/t19-,20-,21-,22-,23+/m1/s1
InChIKeyBCKMLQUXLLVKBH-JLMDMGSGSA-N
XLogP2.84
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
CID 10587673
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide
CID 146629272
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
CID 156904533
1-cyclobutyloxypentan-2-one
CID 62142575
[3-(hydroxymethyl)oxiran-2-yl] butanoate
CID 174810344

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate (CID 164735721) is [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate is CCCC(=O)CO[C@H]1O[C@@H](OC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate?
The InChIKey is BCKMLQUXLLVKBH-JLMDMGSGSA-N. The full InChI is InChI=1S/C23H38O10/c1-6-10-15(24)14-29-23-21(32-18(27)13-9-4)19(30-16(25)11-7-2)20(22(28-5)33-23)31-17(26)12-8-3/h19-23H,6-14H2,1-5H3/t19-,20-,21-,22-,23+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate?
[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate has a molecular weight of 474.55 g/mol, XLogP of 2.84, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate is sourced from PubChem (CID 164735721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).