[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate

C32H42O16 — CID 67425950

IUPAC[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C(=C)C)[C@H]2OC(=O)C(=C)C)[C@H](OC(=O)C(=C)C)[C@H]1OC(=O)C(=C)C
InChIInChI=1S/C32H42O16/c1-13(2)26(36)43-22-20(35)18(11-33)41-31(24(22)45-28(38)15(5)6)47-21-19(12-34)42-32(48-30(40)17(9)10)25(46-29(39)16(7)8)23(21)44-27(37)14(3)4/h18-25,31-35H,1,3,5,7,9,11-12H2,2,4,6,8,10H3/t18-,19-,20-,21-,22+,23+,24-,25-,31-,32+/m1/s1
InChIKeyAGASMIXOXQZNSH-QOGPNLAYSA-N
MW682.67 g/mol
LogP0.24
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate

[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate (PubChem CID 67425950) has the molecular formula C32H42O16 and a molecular weight of 682.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
PubChem CID67425950
Molecular FormulaC32H42O16
Molecular Weight682.67 g/mol
Exact Mass682.25
IUPAC Name[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C(=C)C)[C@H]2OC(=O)C(=C)C)[C@H](OC(=O)C(=C)C)[C@H]1OC(=O)C(=C)C
InChIInChI=1S/C32H42O16/c1-13(2)26(36)43-22-20(35)18(11-33)41-31(24(22)45-28(38)15(5)6)47-21-19(12-34)42-32(48-30(40)17(9)10)25(46-29(39)16(7)8)23(21)44-27(37)14(3)4/h18-25,31-35H,1,3,5,7,9,11-12H2,2,4,6,8,10H3/t18-,19-,20-,21-,22+,23+,24-,25-,31-,32+/m1/s1
InChIKeyAGASMIXOXQZNSH-QOGPNLAYSA-N
XLogP0.24
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101144340
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118887857
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 72713221
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 66723715
[(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate
CID 91855323
(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 157444570

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate (CID 67425950) is [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C(=C)C)[C@H]2OC(=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,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
The InChIKey is AGASMIXOXQZNSH-QOGPNLAYSA-N. The full InChI is InChI=1S/C32H42O16/c1-13(2)26(36)43-22-20(35)18(11-33)41-31(24(22)45-28(38)15(5)6)47-21-19(12-34)42-32(48-30(40)17(9)10)25(46-29(39)16(7)8)23(21)44-27(37)14(3)4/h18-25,31-35H,1,3,5,7,9,11-12H2,2,4,6,8,10H3/t18-,19-,20-,21-,22+,23+,24-,25-,31-,32+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate has a molecular weight of 682.67 g/mol, XLogP of 0.24, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 67425950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).