[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

C53H88O11 — CID 155653079

IUPAC[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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCOC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C53H88O11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(54)60-38-44(39-61-48(55)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)63-41-64-49(56)37-35-42(3)34-36-45-51(57)50-46(40-62-53(50)58)43(4)52(45)59-5/h34,44,57H,6-33,35-41H2,1-5H3/b42-34+
InChIKeyNNNQTEBPZYCPTL-GGGSGSEDSA-N
MW901.28 g/mol
LogP13.58
Rot. Bonds41

About [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

[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 (PubChem CID 155653079) has the molecular formula C53H88O11 and a molecular weight of 901.28 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155653079
Molecular FormulaC53H88O11
Molecular Weight901.28 g/mol
Exact Mass900.63
IUPAC Name[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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCOC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C53H88O11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(54)60-38-44(39-61-48(55)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)63-41-64-49(56)37-35-42(3)34-36-45-51(57)50-46(40-62-53(50)58)43(4)52(45)59-5/h34,44,57H,6-33,35-41H2,1-5H3/b42-34+
InChIKeyNNNQTEBPZYCPTL-GGGSGSEDSA-N
XLogP13.58
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.28
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[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
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
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
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-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]oxycarbonyloxymethyl] butanedioate
CID 155653139
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
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
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
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCOC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of [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?
The InChIKey is NNNQTEBPZYCPTL-GGGSGSEDSA-N. The full InChI is InChI=1S/C53H88O11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(54)60-38-44(39-61-48(55)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)63-41-64-49(56)37-35-42(3)34-36-45-51(57)50-46(40-62-53(50)58)43(4)52(45)59-5/h34,44,57H,6-33,35-41H2,1-5H3/b42-34+.
What are the key properties of [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?
[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 has a molecular weight of 901.28 g/mol, XLogP of 13.58, 41 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155653079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).