[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate

C47H89NO5 — CID 171548398

IUPAC[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCCC)C(=O)O[C@@H]1CC2(CCN(CCCCO)CC2)C[C@H]1OC(=O)C(CCCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO5/c1-5-9-13-17-21-25-31-41(29-23-19-15-11-7-3)45(50)52-43-39-47(33-36-48(37-34-47)35-27-28-38-49)40-44(43)53-46(51)42(30-24-20-16-12-8-4)32-26-22-18-14-10-6-2/h41-44,49H,5-40H2,1-4H3/t41?,42?,43-,44-/m1/s1
InChIKeyISSLFQADZIMEJB-YNJSGQQPSA-N
MW748.23 g/mol
LogP12.91
Rot. Bonds34

About [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate

[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate (PubChem CID 171548398) has the molecular formula C47H89NO5 and a molecular weight of 748.23 g/mol. Its IUPAC name is [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
PubChem CID171548398
Molecular FormulaC47H89NO5
Molecular Weight748.23 g/mol
Exact Mass747.67
IUPAC Name[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCCC)C(=O)O[C@@H]1CC2(CCN(CCCCO)CC2)C[C@H]1OC(=O)C(CCCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO5/c1-5-9-13-17-21-25-31-41(29-23-19-15-11-7-3)45(50)52-43-39-47(33-36-48(37-34-47)35-27-28-38-49)40-44(43)53-46(51)42(30-24-20-16-12-8-4)32-26-22-18-14-10-6-2/h41-44,49H,5-40H2,1-4H3/t41?,42?,43-,44-/m1/s1
InChIKeyISSLFQADZIMEJB-YNJSGQQPSA-N
XLogP12.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.23
LogP ≤ 512.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate
CID 171548425
[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate
CID 171548509
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
CID 170739549
[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid
CID 171548488
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate
CID 171548550
cyclopropyl 2-hexyldecanoate
CID 174570245
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate
CID 171548406

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate?
The IUPAC name of [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate (CID 171548398) is [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate.
What is the SMILES notation for [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate?
The canonical SMILES for [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate is CCCCCCCCC(CCCCCCC)C(=O)O[C@@H]1CC2(CCN(CCCCO)CC2)C[C@H]1OC(=O)C(CCCCCCC)CCCCCCCC.
What is the InChIKey of [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate?
The InChIKey is ISSLFQADZIMEJB-YNJSGQQPSA-N. The full InChI is InChI=1S/C47H89NO5/c1-5-9-13-17-21-25-31-41(29-23-19-15-11-7-3)45(50)52-43-39-47(33-36-48(37-34-47)35-27-28-38-49)40-44(43)53-46(51)42(30-24-20-16-12-8-4)32-26-22-18-14-10-6-2/h41-44,49H,5-40H2,1-4H3/t41?,42?,43-,44-/m1/s1.
What are the key properties of [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate?
[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate has a molecular weight of 748.23 g/mol, XLogP of 12.91, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate is sourced from PubChem (CID 171548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).