6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate

C51H99NO7 — CID 176617188

IUPAC6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCO[C@H]1CN(CCCO)C[C@H]1OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H99NO7/c1-5-9-13-17-19-27-36-46(34-25-15-11-7-3)50(54)58-42-31-23-21-29-40-56-48-44-52(38-33-39-53)45-49(48)57-41-30-22-24-32-43-59-51(55)47(35-26-16-12-8-4)37-28-20-18-14-10-6-2/h46-49,53H,5-45H2,1-4H3/t46?,47?,48-,49+
InChIKeyAQQNMFIQDIYENU-NCNXLCFASA-N
MW838.35 g/mol
LogP13.34
Rot. Bonds45

About 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate

6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate (PubChem CID 176617188) has the molecular formula C51H99NO7 and a molecular weight of 838.35 g/mol. Its IUPAC name is 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
PubChem CID176617188
Molecular FormulaC51H99NO7
Molecular Weight838.35 g/mol
Exact Mass837.74
IUPAC Name6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCO[C@H]1CN(CCCO)C[C@H]1OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H99NO7/c1-5-9-13-17-19-27-36-46(34-25-15-11-7-3)50(54)58-42-31-23-21-29-40-56-48-44-52(38-33-39-53)45-49(48)57-41-30-22-24-32-43-59-51(55)47(35-26-16-12-8-4)37-28-20-18-14-10-6-2/h46-49,53H,5-45H2,1-4H3/t46?,47?,48-,49+
InChIKeyAQQNMFIQDIYENU-NCNXLCFASA-N
XLogP13.34
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.35
LogP ≤ 513.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034
octyl 2-butyldocosanoate
CID 174740469

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate?
The IUPAC name of 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate (CID 176617188) is 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate?
The canonical SMILES for 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCO[C@H]1CN(CCCO)C[C@H]1OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate?
The InChIKey is AQQNMFIQDIYENU-NCNXLCFASA-N. The full InChI is InChI=1S/C51H99NO7/c1-5-9-13-17-19-27-36-46(34-25-15-11-7-3)50(54)58-42-31-23-21-29-40-56-48-44-52(38-33-39-53)45-49(48)57-41-30-22-24-32-43-59-51(55)47(35-26-16-12-8-4)37-28-20-18-14-10-6-2/h46-49,53H,5-45H2,1-4H3/t46?,47?,48-,49+.
What are the key properties of 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate?
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate has a molecular weight of 838.35 g/mol, XLogP of 13.34, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate is sourced from PubChem (CID 176617188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).