2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate

C59H116O8S2 — CID 101257224

IUPAC2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](COCCOCCOCCOCCOC(=O)CCCC[C@@H]1CCSS1)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C59H116O8S2/c1-49(2)19-13-21-51(5)23-15-25-53(7)27-17-29-55(9)33-36-64-47-57(66-37-34-56(10)30-18-28-54(8)26-16-24-52(6)22-14-20-50(3)4)48-65-43-42-62-39-38-61-40-41-63-44-45-67-59(60)32-12-11-31-58-35-46-68-69-58/h49-58H,11-48H2,1-10H3/t51-,52-,53-,54-,55+,56+,57-,58-/m1/s1
InChIKeyGOMXGADFXPGZRX-XLESBBBTSA-N
MW1017.70 g/mol
LogP16.64
Rot. Bonds52

About 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate

2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 101257224) has the molecular formula C59H116O8S2 and a molecular weight of 1017.70 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID101257224
Molecular FormulaC59H116O8S2
Molecular Weight1017.70 g/mol
Exact Mass1016.81
IUPAC Name2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](COCCOCCOCCOCCOC(=O)CCCC[C@@H]1CCSS1)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C59H116O8S2/c1-49(2)19-13-21-51(5)23-15-25-53(7)27-17-29-55(9)33-36-64-47-57(66-37-34-56(10)30-18-28-54(8)26-16-24-52(6)22-14-20-50(3)4)48-65-43-42-62-39-38-61-40-41-63-44-45-67-59(60)32-12-11-31-58-35-46-68-69-58/h49-58H,11-48H2,1-10H3/t51-,52-,53-,54-,55+,56+,57-,58-/m1/s1
InChIKeyGOMXGADFXPGZRX-XLESBBBTSA-N
XLogP16.64
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.70
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate with MolForge

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Related Compounds

2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
(3R)-3-(5-methylhexyl)dithiolane
CID 134168405
2-[2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141228778
2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141056021
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate (CID 101257224) is 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](COCCOCCOCCOCCOC(=O)CCCC[C@@H]1CCSS1)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is GOMXGADFXPGZRX-XLESBBBTSA-N. The full InChI is InChI=1S/C59H116O8S2/c1-49(2)19-13-21-51(5)23-15-25-53(7)27-17-29-55(9)33-36-64-47-57(66-37-34-56(10)30-18-28-54(8)26-16-24-52(6)22-14-20-50(3)4)48-65-43-42-62-39-38-61-40-41-63-44-45-67-59(60)32-12-11-31-58-35-46-68-69-58/h49-58H,11-48H2,1-10H3/t51-,52-,53-,54-,55+,56+,57-,58-/m1/s1.
What are the key properties of 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 1017.70 g/mol, XLogP of 16.64, 52 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2R)-2,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 101257224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).