(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

C62H104O13 — CID 163521220

IUPAC(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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.COC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)CCCC(C)CC(C)=O)C(=O)OC2
InChIInChI=1S/C35H68O5.C27H36O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16(11-13-22(29)32-5)10-12-20-25(33-6)19(4)21-15-34-27(31)24(21)26(20)35-23(30)9-7-8-17(2)14-18(3)28/h33,36H,3-32H2,1-2H3;10,17H,7-9,11-15H2,1-6H3/b;16-10+
InChIKeyDKZCGKHKUFHYAQ-NFDHLDFCSA-N
MW1057.50 g/mol
LogP15.20
Rot. Bonds45

About (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

(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 (PubChem CID 163521220) has the molecular formula C62H104O13 and a molecular weight of 1057.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163521220
Molecular FormulaC62H104O13
Molecular Weight1057.50 g/mol
Exact Mass1056.75
IUPAC Name(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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.COC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)CCCC(C)CC(C)=O)C(=O)OC2
InChIInChI=1S/C35H68O5.C27H36O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16(11-13-22(29)32-5)10-12-20-25(33-6)19(4)21-15-34-27(31)24(21)26(20)35-23(30)9-7-8-17(2)14-18(3)28/h33,36H,3-32H2,1-2H3;10,17H,7-9,11-15H2,1-6H3/b;16-10+
InChIKeyDKZCGKHKUFHYAQ-NFDHLDFCSA-N
XLogP15.20
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.50
LogP ≤ 515.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

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
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
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
[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
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
[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
[6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate
CID 142611288
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
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
12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid
CID 158786764
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.COC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)CCCC(C)CC(C)=O)C(=O)OC2.
What is the InChIKey of (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?
The InChIKey is DKZCGKHKUFHYAQ-NFDHLDFCSA-N. The full InChI is InChI=1S/C35H68O5.C27H36O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16(11-13-22(29)32-5)10-12-20-25(33-6)19(4)21-15-34-27(31)24(21)26(20)35-23(30)9-7-8-17(2)14-18(3)28/h33,36H,3-32H2,1-2H3;10,17H,7-9,11-15H2,1-6H3/b;16-10+.
What are the key properties of (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?
(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 has a molecular weight of 1057.50 g/mol, XLogP of 15.20, 45 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163521220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).