[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate

C47H91NO6 — CID 176885105

IUPAC[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(O)CN1
InChIInChI=1S/C47H91NO6/c1-5-9-13-17-22-28-34-43(35-29-23-18-14-10-6-2)53-47(37-31-25-19-15-11-7-3,38-32-26-20-16-12-8-4)54-45(50)36-30-24-21-27-33-39-52-46(51)44-40-42(49)41-48-44/h42-44,48-49H,5-41H2,1-4H3/t42?,44-/m0/s1
InChIKeyZHJRJDPCEDZZLF-KANPIIBWSA-N
MW766.25 g/mol
LogP13.22
Rot. Bonds40

About [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate

[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176885105) has the molecular formula C47H91NO6 and a molecular weight of 766.25 g/mol. Its IUPAC name is [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID176885105
Molecular FormulaC47H91NO6
Molecular Weight766.25 g/mol
Exact Mass765.68
IUPAC Name[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(O)CN1
InChIInChI=1S/C47H91NO6/c1-5-9-13-17-22-28-34-43(35-29-23-18-14-10-6-2)53-47(37-31-25-19-15-11-7-3,38-32-26-20-16-12-8-4)54-45(50)36-30-24-21-27-33-39-52-46(51)44-40-42(49)41-48-44/h42-44,48-49H,5-41H2,1-4H3/t42?,44-/m0/s1
InChIKeyZHJRJDPCEDZZLF-KANPIIBWSA-N
XLogP13.22
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.25
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate
CID 175933580
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate
CID 176885045
[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176885092
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 169203793
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
CID 123190758
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
5-decanoyloxytridecan-5-yl decanoate
CID 141172184

Frequently Asked Questions

What is the IUPAC name of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate (CID 176885105) is [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate is CCCCCCCCC(CCCCCCCC)OC(CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(O)CN1.
What is the InChIKey of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZHJRJDPCEDZZLF-KANPIIBWSA-N. The full InChI is InChI=1S/C47H91NO6/c1-5-9-13-17-22-28-34-43(35-29-23-18-14-10-6-2)53-47(37-31-25-19-15-11-7-3,38-32-26-20-16-12-8-4)54-45(50)36-30-24-21-27-33-39-52-46(51)44-40-42(49)41-48-44/h42-44,48-49H,5-41H2,1-4H3/t42?,44-/m0/s1.
What are the key properties of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate?
[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 766.25 g/mol, XLogP of 13.22, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176885105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).