sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate

C96H147BF3NaO50S2 — CID 158398122

About sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate

sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate (PubChem CID 158398122) has the molecular formula C96H147BF3NaO50S2 and a molecular weight of 2256.11 g/mol. Its IUPAC name is sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate.

Molecular Properties

• Compound Name: sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate
• PubChem CID: 158398122
• Molecular Formula: C96H147BF3NaO50S2
• Molecular Weight: 2256.11 g/mol
• Exact Mass: 2254.83
• IUPAC Name: sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate
• SMILES: C=CCCO.C=CCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CC(=O)OC(C)=O.CC(=O)OCC1O[C@@H](OCCCCSCc2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)[O-].CCOCC.FB(F)F.OCC1O[C@@H](O)C(O)[C@@H](O)[C@@H]1O.OCC1O[C@@H](OCCCCSCc2ccccc2)C(O)[C@@H](O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C25H34O10S.C18H26O10.C17H26O6S.C16H22O11.C6H12O6.C4H6O3.C4H10O.C4H8O.C2H4O2.BF3.Na/c1-16(26)31-14-21-22(32-17(2)27)23(33-18(3)28)24(34-19(4)29)25(35-21)30-12-8-9-13-36-15-20-10-6-5-7-11-20;1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19;18-10-13-14(19)15(20)16(21)17(23-13)22-8-4-5-9-24-11-12-6-2-1-3-7-12;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;7-1-2-3(8)4(9)5(10)6(11)12-2;1-3(5)7-4(2)6;1-3-5-4-2;1-2-3-4-5;1-2(3)4;2-1(3)4;/h5-7,10-11,21-25H,8-9,12-15H2,1-4H3;6,14-18H,1,7-9H2,2-5H3;1-3,6-7,13-21H,4-5,8-11H2;12-16H,6H2,1-5H3;2-11H,1H2;1-2H3;3-4H2,1-2H3;2,5H,1,3-4H2;1H3,(H,3,4);;/q;;;;;;;;;;+1/p-1/t21?,22-,23+,24?,25-;14?,15-,16+,17?,18-;13?,14-,15+,16?,17-;12?,13-,14+,15?,16+;2?,3-,4+,5?,6-;;;;;;/m11111....../s1
• InChIKey: GXTNITLUZKIGJH-KEWUCGLISA-M
• XLogP: -1.28
• TPSA: 710.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 52
• Rotatable Bonds: 42
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.11
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate?

The IUPAC name of sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate (CID 158398122) is sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate.

What is the SMILES notation for sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate?

The canonical SMILES for sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate is C=CCCO.C=CCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CC(=O)OC(C)=O.CC(=O)OCC1O[C@@H](OCCCCSCc2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)[O-].CCOCC.FB(F)F.OCC1O[C@@H](O)C(O)[C@@H](O)[C@@H]1O.OCC1O[C@@H](OCCCCSCc2ccccc2)C(O)[C@@H](O)[C@@H]1O.[Na+].

What is the InChIKey of sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate?

The InChIKey is GXTNITLUZKIGJH-KEWUCGLISA-M. The full InChI is InChI=1S/C25H34O10S.C18H26O10.C17H26O6S.C16H22O11.C6H12O6.C4H6O3.C4H10O.C4H8O.C2H4O2.BF3.Na/c1-16(26)31-14-21-22(32-17(2)27)23(33-18(3)28)24(34-19(4)29)25(35-21)30-12-8-9-13-36-15-20-10-6-5-7-11-20;1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19;18-10-13-14(19)15(20)16(21)17(23-13)22-8-4-5-9-24-11-12-6-2-1-3-7-12;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;7-1-2-3(8)4(9)5(10)6(11)12-2;1-3(5)7-4(2)6;1-3-5-4-2;1-2-3-4-5;1-2(3)4;2-1(3)4;/h5-7,10-11,21-25H,8-9,12-15H2,1-4H3;6,14-18H,1,7-9H2,2-5H3;1-3,6-7,13-21H,4-5,8-11H2;12-16H,6H2,1-5H3;2-11H,1H2;1-2H3;3-4H2,1-2H3;2,5H,1,3-4H2;1H3,(H,3,4);;/q;;;;;;;;;;+1/p-1/t21?,22-,23+,24?,25-;14?,15-,16+,17?,18-;13?,14-,15+,16?,17-;12?,13-,14+,15?,16+;2?,3-,4+,5?,6-;;;;;;/m11111....../s1.

What are the key properties of sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate?

sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate has a molecular weight of 2256.11 g/mol, XLogP of -1.28, 42 rotatable bonds, 10 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate is sourced from PubChem (CID 158398122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).