2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate

C47H85NO5S2 — CID 178085199

IUPAC2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate
SMILESCCCCCCCCCSC(CCC(=O)OCCC1(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)CCN(CCCCO)CC1)SCCCCCCCCC
InChIInChI=1S/C47H85NO5S2/c1-3-5-7-9-11-13-17-31-54-45(55-32-18-14-12-10-8-6-4-2)20-19-43(50)52-29-23-46(21-26-48(27-22-46)25-15-16-28-49)24-30-53-44(51)39-47-36-40-33-41(37-47)35-42(34-40)38-47/h40-42,45,49H,3-39H2,1-2H3
InChIKeyRYYSLGAZQMBJHJ-UHFFFAOYSA-N
MW808.33 g/mol
LogP12.39
Rot. Bonds33

About 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate

2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate (PubChem CID 178085199) has the molecular formula C47H85NO5S2 and a molecular weight of 808.33 g/mol. Its IUPAC name is 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate.

Molecular Properties

Compound Name2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate
PubChem CID178085199
Molecular FormulaC47H85NO5S2
Molecular Weight808.33 g/mol
Exact Mass807.59
IUPAC Name2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate
SMILESCCCCCCCCCSC(CCC(=O)OCCC1(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)CCN(CCCCO)CC1)SCCCCCCCCC
InChIInChI=1S/C47H85NO5S2/c1-3-5-7-9-11-13-17-31-54-45(55-32-18-14-12-10-8-6-4-2)20-19-43(50)52-29-23-46(21-26-48(27-22-46)25-15-16-28-49)24-30-53-44(51)39-47-36-40-33-41(37-47)35-42(34-40)38-47/h40-42,45,49H,3-39H2,1-2H3
InChIKeyRYYSLGAZQMBJHJ-UHFFFAOYSA-N
XLogP12.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.33
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
CID 155324051
dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate
CID 101013792
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
CID 170739549
7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate
CID 168955681
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
CID 171548398
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate
CID 177137667
[2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate
CID 174010771
8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
CID 167242254
2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid
CID 169079693
1-(1-adamantyl)nonan-2-one
CID 114966533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate?
The IUPAC name of 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate (CID 178085199) is 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate.
What is the SMILES notation for 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate?
The canonical SMILES for 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate is CCCCCCCCCSC(CCC(=O)OCCC1(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)CCN(CCCCO)CC1)SCCCCCCCCC.
What is the InChIKey of 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate?
The InChIKey is RYYSLGAZQMBJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85NO5S2/c1-3-5-7-9-11-13-17-31-54-45(55-32-18-14-12-10-8-6-4-2)20-19-43(50)52-29-23-46(21-26-48(27-22-46)25-15-16-28-49)24-30-53-44(51)39-47-36-40-33-41(37-47)35-42(34-40)38-47/h40-42,45,49H,3-39H2,1-2H3.
What are the key properties of 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate?
2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate has a molecular weight of 808.33 g/mol, XLogP of 12.39, 33 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate is sourced from PubChem (CID 178085199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).