[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate

C22H38O13 — CID 126961184

IUPAC[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@@H]1CO
InChIInChI=1S/C22H38O13/c1-10(2)5-14(26)32-19-13(8-24)31-21(18(30)17(19)29)35-22(9-25)20(16(28)12(7-23)34-22)33-15(27)6-11(3)4/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3/t12-,13-,16-,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyMEOQZOZNHJAYBW-POETZREFSA-N
MW510.53 g/mol
LogP-2.20
Rot. Bonds11

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate (PubChem CID 126961184) has the molecular formula C22H38O13 and a molecular weight of 510.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate
PubChem CID126961184
Molecular FormulaC22H38O13
Molecular Weight510.53 g/mol
Exact Mass510.23
IUPAC Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@@H]1CO
InChIInChI=1S/C22H38O13/c1-10(2)5-14(26)32-19-13(8-24)31-21(18(30)17(19)29)35-22(9-25)20(16(28)12(7-23)34-22)33-15(27)6-11(3)4/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3/t12-,13-,16-,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyMEOQZOZNHJAYBW-POETZREFSA-N
XLogP-2.20
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 5-2.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate
CID 126961075
[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91850704
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 23304501
magnesium;hydride;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen carbonate
CID 173388214
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tridecanoate
CID 66639739
2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid
CID 68934950
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(3-methylbutanoyloxy)-3-(2-methylpropanoyloxy)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate
CID 91754200
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate
CID 162846132
potassium 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoate
CID 68934949
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate
CID 163047387
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
CID 66787330
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 10533120

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate (CID 126961184) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate?
The InChIKey is MEOQZOZNHJAYBW-POETZREFSA-N. The full InChI is InChI=1S/C22H38O13/c1-10(2)5-14(26)32-19-13(8-24)31-21(18(30)17(19)29)35-22(9-25)20(16(28)12(7-23)34-22)33-15(27)6-11(3)4/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3/t12-,13-,16-,17-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate has a molecular weight of 510.53 g/mol, XLogP of -2.20, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 126961184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).