[(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C40H62O19 — CID 166007492

IUPAC[(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)OC[C@H]1O[C@H](OC2(COC(C)=O)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40?/m1/s1
InChIKeyUVGUPMLLGBCFEJ-OYTDQLFWSA-N
MW846.92 g/mol
LogP2.99
Rot. Bonds19

About [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 166007492) has the molecular formula C40H62O19 and a molecular weight of 846.92 g/mol. Its IUPAC name is [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID166007492
Molecular FormulaC40H62O19
Molecular Weight846.92 g/mol
Exact Mass846.39
IUPAC Name[(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)OC[C@H]1O[C@H](OC2(COC(C)=O)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40?/m1/s1
InChIKeyUVGUPMLLGBCFEJ-OYTDQLFWSA-N
XLogP2.99
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.92
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 173317392
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101349217
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(azidomethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 72702685
[(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10996010
[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
CID 121354415
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 101063849
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(formyloxymethyl)oxolan-2-yl]oxy-2-(formyloxymethyl)oxan-3-yl] acetate
CID 101349219
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate
CID 163157461
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101068299
[(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 118509016
[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 88591087

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 166007492) is [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(=O)OC[C@H]1O[C@H](OC2(COC(C)=O)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is UVGUPMLLGBCFEJ-OYTDQLFWSA-N. The full InChI is InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40?/m1/s1.
What are the key properties of [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 846.92 g/mol, XLogP of 2.99, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 166007492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).