[5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate

C36H56O11S — CID 162197596

IUPAC[5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate
SMILESCCOC(=O)CCCCOC(=O)C(CCCOC(=O)C(CCCO)COCCSCCC(=O)CCCc1ccc(C)c(O)c1)CC1CO1
InChIInChI=1S/C36H56O11S/c1-3-44-34(40)13-4-5-18-45-35(41)29(24-32-26-47-32)11-8-19-46-36(42)30(10-7-17-37)25-43-20-22-48-21-16-31(38)12-6-9-28-15-14-27(2)33(39)23-28/h14-15,23,29-30,32,37,39H,3-13,16-22,24-26H2,1-2H3
InChIKeyOWZWSWUXYNZAHH-UHFFFAOYSA-N
MW696.90 g/mol
LogP5.13
Rot. Bonds29

About [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate

[5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate (PubChem CID 162197596) has the molecular formula C36H56O11S and a molecular weight of 696.90 g/mol. Its IUPAC name is [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate.

Molecular Properties

Compound Name[5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate
PubChem CID162197596
Molecular FormulaC36H56O11S
Molecular Weight696.90 g/mol
Exact Mass696.35
IUPAC Name[5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate
SMILESCCOC(=O)CCCCOC(=O)C(CCCOC(=O)C(CCCO)COCCSCCC(=O)CCCc1ccc(C)c(O)c1)CC1CO1
InChIInChI=1S/C36H56O11S/c1-3-44-34(40)13-4-5-18-45-35(41)29(24-32-26-47-32)11-8-19-46-36(42)30(10-7-17-37)25-43-20-22-48-21-16-31(38)12-6-9-28-15-14-27(2)33(39)23-28/h14-15,23,29-30,32,37,39H,3-13,16-22,24-26H2,1-2H3
InChIKeyOWZWSWUXYNZAHH-UHFFFAOYSA-N
XLogP5.13
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 55.13
H-Bond Donors ≤ 52
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[2-[2-[4-(5-ethoxy-5-oxopentoxy)carbonylhept-6-enoxycarbonyl]-5-hydroxypentoxy]ethylsulfanyl]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 162464066
1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate
CID 165070846
2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
CID 158529671
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044
octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate
CID 168924437
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 4-[(2R)-oxiran-2-yl]butanoate
CID 10607030
ethyl 5-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 57146036
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091

Frequently Asked Questions

What is the IUPAC name of [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate?
The IUPAC name of [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate (CID 162197596) is [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate.
What is the SMILES notation for [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate?
The canonical SMILES for [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate is CCOC(=O)CCCCOC(=O)C(CCCOC(=O)C(CCCO)COCCSCCC(=O)CCCc1ccc(C)c(O)c1)CC1CO1.
What is the InChIKey of [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate?
The InChIKey is OWZWSWUXYNZAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O11S/c1-3-44-34(40)13-4-5-18-45-35(41)29(24-32-26-47-32)11-8-19-46-36(42)30(10-7-17-37)25-43-20-22-48-21-16-31(38)12-6-9-28-15-14-27(2)33(39)23-28/h14-15,23,29-30,32,37,39H,3-13,16-22,24-26H2,1-2H3.
What are the key properties of [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate?
[5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate has a molecular weight of 696.90 g/mol, XLogP of 5.13, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-ethoxy-5-oxopentoxy)-4-(oxiran-2-ylmethyl)-5-oxopentyl] 5-hydroxy-2-[2-[6-(3-hydroxy-4-methylphenyl)-3-oxohexyl]sulfanylethoxymethyl]pentanoate is sourced from PubChem (CID 162197596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).