1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate

C41H65NO13 — CID 165070846

IUPAC1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate
SMILESCCCNC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(=O)CCCCCC(CC(=O)CCCc1ccc(O)c(O)c1)C(=O)OCC
InChIInChI=1S/C41H65NO13/c1-3-25-42-41(50)55-29-13-7-11-22-39(48)54-28-15-14-27-53-38(47)21-10-6-12-26-52-37(46)20-9-5-8-18-33(40(49)51-4-2)31-34(43)19-16-17-32-23-24-35(44)36(45)30-32/h23-24,30,33,44-45H,3-22,25-29,31H2,1-2H3,(H,42,50)
InChIKeyFCYZOGATJZPNKK-UHFFFAOYSA-N
MW779.96 g/mol
LogP7.18
Rot. Bonds33

About 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate

1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate (PubChem CID 165070846) has the molecular formula C41H65NO13 and a molecular weight of 779.96 g/mol. Its IUPAC name is 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate
PubChem CID165070846
Molecular FormulaC41H65NO13
Molecular Weight779.96 g/mol
Exact Mass779.45
IUPAC Name1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate
SMILESCCCNC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(=O)CCCCCC(CC(=O)CCCc1ccc(O)c(O)c1)C(=O)OCC
InChIInChI=1S/C41H65NO13/c1-3-25-42-41(50)55-29-13-7-11-22-39(48)54-28-15-14-27-53-38(47)21-10-6-12-26-52-37(46)20-9-5-8-18-33(40(49)51-4-2)31-34(43)19-16-17-32-23-24-35(44)36(45)30-32/h23-24,30,33,44-45H,3-22,25-29,31H2,1-2H3,(H,42,50)
InChIKeyFCYZOGATJZPNKK-UHFFFAOYSA-N
XLogP7.18
TPSA201.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.96
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate with MolForge

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Related Compounds

3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
CID 118860312
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
3-(3,4-dihydroxyphenyl)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 11282406
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
CID 177003732
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
CID 101213174

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate?
The IUPAC name of 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate (CID 165070846) is 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate.
What is the SMILES notation for 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate?
The canonical SMILES for 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate is CCCNC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(=O)CCCCCC(CC(=O)CCCc1ccc(O)c(O)c1)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate?
The InChIKey is FCYZOGATJZPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65NO13/c1-3-25-42-41(50)55-29-13-7-11-22-39(48)54-28-15-14-27-53-38(47)21-10-6-12-26-52-37(46)20-9-5-8-18-33(40(49)51-4-2)31-34(43)19-16-17-32-23-24-35(44)36(45)30-32/h23-24,30,33,44-45H,3-22,25-29,31H2,1-2H3,(H,42,50).
What are the key properties of 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate?
1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate has a molecular weight of 779.96 g/mol, XLogP of 7.18, 33 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-[6-oxo-6-[4-[6-(propylcarbamoyloxy)hexanoyloxy]butoxy]hexyl] 2-[5-(3,4-dihydroxyphenyl)-2-oxopentyl]octanedioate is sourced from PubChem (CID 165070846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).