[8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate

C22H39NO5 — CID 129018743

IUPAC[8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate
SMILESCCC1(C)CC2(OCC(C)(CCC(C)=O)CO2)C(C)C(C)(CC)N1OC(C)=O
InChIInChI=1S/C22H39NO5/c1-9-20(7)13-22(17(4)21(8,10-2)23(20)28-18(5)25)26-14-19(6,15-27-22)12-11-16(3)24/h17H,9-15H2,1-8H3
InChIKeyNLDRJWIQGCUVOK-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.26
Rot. Bonds6

About [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate

[8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate (PubChem CID 129018743) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate.

Molecular Properties

Compound Name[8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate
PubChem CID129018743
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name[8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate
SMILESCCC1(C)CC2(OCC(C)(CCC(C)=O)CO2)C(C)C(C)(CC)N1OC(C)=O
InChIInChI=1S/C22H39NO5/c1-9-20(7)13-22(17(4)21(8,10-2)23(20)28-18(5)25)26-14-19(6,15-27-22)12-11-16(3)24/h17H,9-15H2,1-8H3
InChIKeyNLDRJWIQGCUVOK-UHFFFAOYSA-N
XLogP4.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate?
The IUPAC name of [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate (CID 129018743) is [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate.
What is the SMILES notation for [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate?
The canonical SMILES for [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate is CCC1(C)CC2(OCC(C)(CCC(C)=O)CO2)C(C)C(C)(CC)N1OC(C)=O.
What is the InChIKey of [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate?
The InChIKey is NLDRJWIQGCUVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-9-20(7)13-22(17(4)21(8,10-2)23(20)28-18(5)25)26-14-19(6,15-27-22)12-11-16(3)24/h17H,9-15H2,1-8H3.
What are the key properties of [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate?
[8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate has a molecular weight of 397.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8,10-diethyl-3,8,10,11-tetramethyl-3-(3-oxobutyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl] acetate is sourced from PubChem (CID 129018743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).