[3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate

C66H112O12 — CID 155653168

IUPAC[3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CCCCCCCCC(C)OC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C66H112O12/c1-8-10-12-14-16-18-20-22-24-26-28-34-38-42-59(67)74-49-56(50-75-60(68)43-39-35-29-27-25-23-21-19-17-15-13-11-9-2)78-62(70)48-53(4)40-36-32-30-31-33-37-41-54(5)77-61(69)47-45-52(3)44-46-57-64(71)63-58(51-76-66(63)72)55(6)65(57)73-7/h44,53-54,56,71H,8-43,45-51H2,1-7H3/b52-44+
InChIKeyUBIMKTYDJNNQLP-DVELHOQESA-N
MW1097.61 g/mol
LogP17.69
Rot. Bonds51

About [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate

[3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate (PubChem CID 155653168) has the molecular formula C66H112O12 and a molecular weight of 1097.61 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate
PubChem CID155653168
Molecular FormulaC66H112O12
Molecular Weight1097.61 g/mol
Exact Mass1096.82
IUPAC Name[3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CCCCCCCCC(C)OC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C66H112O12/c1-8-10-12-14-16-18-20-22-24-26-28-34-38-42-59(67)74-49-56(50-75-60(68)43-39-35-29-27-25-23-21-19-17-15-13-11-9-2)78-62(70)48-53(4)40-36-32-30-31-33-37-41-54(5)77-61(69)47-45-52(3)44-46-57-64(71)63-58(51-76-66(63)72)55(6)65(57)73-7/h44,53-54,56,71H,8-43,45-51H2,1-7H3/b52-44+
InChIKeyUBIMKTYDJNNQLP-DVELHOQESA-N
XLogP17.69
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.61
LogP ≤ 517.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate
CID 155653207
[3-hexadecanoyloxy-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxymethoxy]propyl] hexadecanoate
CID 155653079
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 10-O-[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 2,9-dimethyldecanedioate
CID 155653115
(3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate;[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 5-methyl-7-oxooctanoate
CID 163521220
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate
CID 155653169
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxy]-4-oxobutyl] butanedioate
CID 155653170
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] butanedioate
CID 155653139
12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate
CID 167063507
5-bromopentanoic acid;1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 7-O-[5-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-5-oxopentyl] 2,3,5,6-tetramethylheptanedioate;7-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2,3,5,6-tetramethyl-7-oxoheptanoic acid;methyl (E)-6-[4-(5-bromopentanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 161151444
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 67854304
3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 66923630
3-methylbutyl 6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54572295

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate?
The IUPAC name of [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate (CID 155653168) is [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate?
The canonical SMILES for [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CCCCCCCCC(C)OC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate?
The InChIKey is UBIMKTYDJNNQLP-DVELHOQESA-N. The full InChI is InChI=1S/C66H112O12/c1-8-10-12-14-16-18-20-22-24-26-28-34-38-42-59(67)74-49-56(50-75-60(68)43-39-35-29-27-25-23-21-19-17-15-13-11-9-2)78-62(70)48-53(4)40-36-32-30-31-33-37-41-54(5)77-61(69)47-45-52(3)44-46-57-64(71)63-58(51-76-66(63)72)55(6)65(57)73-7/h44,53-54,56,71H,8-43,45-51H2,1-7H3/b52-44+.
What are the key properties of [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate?
[3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate has a molecular weight of 1097.61 g/mol, XLogP of 17.69, 51 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-[12-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3-methyltridecanoyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 155653168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).