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

C32H54O15 — CID 10439536

IUPAC[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1O
InChIInChI=1S/C32H54O15/c1-16(2)9-22(34)41-14-21-27(39)30(45-25(37)12-19(7)8)32(46-21,15-42-23(35)10-17(3)4)47-31-29(44-24(36)11-18(5)6)28(40)26(38)20(13-33)43-31/h16-21,26-31,33,38-40H,9-15H2,1-8H3/t20-,21-,26-,27-,28+,29-,30+,31-,32+/m1/s1
InChIKeyWYZSLJFHERMCAN-VQXMZCCPSA-N
MW678.77 g/mol
LogP0.99
Rot. Bonds17

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

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate (PubChem CID 10439536) has the molecular formula C32H54O15 and a molecular weight of 678.77 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate
PubChem CID10439536
Molecular FormulaC32H54O15
Molecular Weight678.77 g/mol
Exact Mass678.35
IUPAC Name[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1O
InChIInChI=1S/C32H54O15/c1-16(2)9-22(34)41-14-21-27(39)30(45-25(37)12-19(7)8)32(46-21,15-42-23(35)10-17(3)4)47-31-29(44-24(36)11-18(5)6)28(40)26(38)20(13-33)43-31/h16-21,26-31,33,38-40H,9-15H2,1-8H3/t20-,21-,26-,27-,28+,29-,30+,31-,32+/m1/s1
InChIKeyWYZSLJFHERMCAN-VQXMZCCPSA-N
XLogP0.99
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate (CID 10439536) is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate?
The InChIKey is WYZSLJFHERMCAN-VQXMZCCPSA-N. The full InChI is InChI=1S/C32H54O15/c1-16(2)9-22(34)41-14-21-27(39)30(45-25(37)12-19(7)8)32(46-21,15-42-23(35)10-17(3)4)47-31-29(44-24(36)11-18(5)6)28(40)26(38)20(13-33)43-31/h16-21,26-31,33,38-40H,9-15H2,1-8H3/t20-,21-,26-,27-,28+,29-,30+,31-,32+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate?
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate has a molecular weight of 678.77 g/mol, XLogP of 0.99, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-4-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)oxolan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 10439536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).