acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C153H237NO44 — CID 161233400

About acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol

acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 161233400) has the molecular formula C153H237NO44 and a molecular weight of 2794.54 g/mol. Its IUPAC name is acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• PubChem CID: 161233400
• Molecular Formula: C153H237NO44
• Molecular Weight: 2794.54 g/mol
• Exact Mass: 2792.63
• IUPAC Name: acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• SMILES: C=CCCCCCCCCO.C=CCCCCCCCCOC1OC(CO)C(O)C(O)C1O.C=CCCCCCCCCOC1OC(COC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C(C)C(OC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C1OC(C)=O.C=CCCCCCCCCOC1OC(COC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C(O)C(OC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C1O.CC(=O)OC(C)=O.OCC1OC(O)C(O)C(O)C1O.[H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C
• InChI: InChI=1S/C51H74O12.C48H70O12.C18H25NO4.C16H30O6.C10H20O.C6H12O6.C4H6O3/c1-10-11-12-13-14-15-16-23-28-55-51-46(59-39(9)52)45(63-50-37(7)33(3)35(5)43(61-50)30-57-48(54)41-26-21-18-22-27-41)38(8)44(62-51)31-58-49-36(6)32(2)34(4)42(60-49)29-56-47(53)40-24-19-17-20-25-40;1-8-9-10-11-12-13-14-21-26-53-48-42(50)43(60-47-35(7)31(3)33(5)39(58-47)28-55-45(52)37-24-19-16-20-25-37)41(49)40(59-48)29-56-46-34(6)30(2)32(4)38(57-46)27-54-44(51)36-22-17-15-18-23-36;1-11-12(2)16(23-18(13(11)3)22-14(4)19)10-21-17(20)15-8-6-5-7-9-15;1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16;1-2-3-4-5-6-7-8-9-10-11;7-1-2-3(8)4(9)5(10)6(11)12-2;1-3(5)7-4(2)6/h10,17-22,24-27,32-38,42-46,49-51H,1,11-16,23,28-31H2,2-9H3;8,15-20,22-25,30-35,38-43,46-50H,1,9-14,21,26-29H2,2-7H3;5-9,11-13,16,18-19H,10H2,1-4H3;2,12-20H,1,3-11H2;2,11H,1,3-10H2;2-11H,1H2;1-2H3/b;;19-14+
• InChIKey: UZBBPAHQZPFDOL-OFXGJFDISA-N
• XLogP: 21.32
• TPSA: 624.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 67
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2794.54
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The IUPAC name of acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 161233400) is acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

What is the SMILES notation for acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The canonical SMILES for acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol is C=CCCCCCCCCO.C=CCCCCCCCCOC1OC(CO)C(O)C(O)C1O.C=CCCCCCCCCOC1OC(COC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C(C)C(OC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C1OC(C)=O.C=CCCCCCCCCOC1OC(COC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C(O)C(OC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C1O.CC(=O)OC(C)=O.OCC1OC(O)C(O)C(O)C1O.[H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C.

What is the InChIKey of acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The InChIKey is UZBBPAHQZPFDOL-OFXGJFDISA-N. The full InChI is InChI=1S/C51H74O12.C48H70O12.C18H25NO4.C16H30O6.C10H20O.C6H12O6.C4H6O3/c1-10-11-12-13-14-15-16-23-28-55-51-46(59-39(9)52)45(63-50-37(7)33(3)35(5)43(61-50)30-57-48(54)41-26-21-18-22-27-41)38(8)44(62-51)31-58-49-36(6)32(2)34(4)42(60-49)29-56-47(53)40-24-19-17-20-25-40;1-8-9-10-11-12-13-14-21-26-53-48-42(50)43(60-47-35(7)31(3)33(5)39(58-47)28-55-45(52)37-24-19-16-20-25-37)41(49)40(59-48)29-56-46-34(6)30(2)32(4)38(57-46)27-54-44(51)36-22-17-15-18-23-36;1-11-12(2)16(23-18(13(11)3)22-14(4)19)10-21-17(20)15-8-6-5-7-9-15;1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16;1-2-3-4-5-6-7-8-9-10-11;7-1-2-3(8)4(9)5(10)6(11)12-2;1-3(5)7-4(2)6/h10,17-22,24-27,32-38,42-46,49-51H,1,11-16,23,28-31H2,2-9H3;8,15-20,22-25,30-35,38-43,46-50H,1,9-14,21,26-29H2,2-7H3;5-9,11-13,16,18-19H,10H2,1-4H3;2,12-20H,1,3-11H2;2,11H,1,3-10H2;2-11H,1H2;1-2H3/b;;19-14+;;;;.

What are the key properties of acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 2794.54 g/mol, XLogP of 21.32, 67 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 161233400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).