octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C56H90O8 — CID 162891325

IUPACoctadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1cc(OC)c2c(c1)C(C(=O)OCCCCCCCCCCCCCCCCCC)C(c1cc(O)cc(OC)c1)O2
InChIInChI=1S/C56H90O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-62-52(58)38-37-46-41-50-53(54(64-55(50)51(42-46)61-4)47-43-48(57)45-49(44-47)60-3)56(59)63-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,41-45,53-54,57H,5-36,39-40H2,1-4H3
InChIKeyZDNOXIFLPQLCOX-UHFFFAOYSA-N
MW891.33 g/mol
LogP16.25
Rot. Bonds40

About octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate

octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 162891325) has the molecular formula C56H90O8 and a molecular weight of 891.33 g/mol. Its IUPAC name is octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameoctadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID162891325
Molecular FormulaC56H90O8
Molecular Weight891.33 g/mol
Exact Mass890.66
IUPAC Nameoctadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1cc(OC)c2c(c1)C(C(=O)OCCCCCCCCCCCCCCCCCC)C(c1cc(O)cc(OC)c1)O2
InChIInChI=1S/C56H90O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-62-52(58)38-37-46-41-50-53(54(64-55(50)51(42-46)61-4)47-43-48(57)45-49(44-47)60-3)56(59)63-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,41-45,53-54,57H,5-36,39-40H2,1-4H3
InChIKeyZDNOXIFLPQLCOX-UHFFFAOYSA-N
XLogP16.25
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.33
LogP ≤ 516.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 163099620
(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 101003422
ethyl 2-(3-acetyloxy-4-hydroxyphenyl)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 102232162
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 162891325) is octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1cc(OC)c2c(c1)C(C(=O)OCCCCCCCCCCCCCCCCCC)C(c1cc(O)cc(OC)c1)O2.
What is the InChIKey of octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is ZDNOXIFLPQLCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-62-52(58)38-37-46-41-50-53(54(64-55(50)51(42-46)61-4)47-43-48(57)45-49(44-47)60-3)56(59)63-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,41-45,53-54,57H,5-36,39-40H2,1-4H3.
What are the key properties of octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 891.33 g/mol, XLogP of 16.25, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 162891325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).