(7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate

C22H33NO5 — CID 91125956

IUPAC(7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
SMILESCCC1(C)CC2(OCC(COC(=O)c3ccccc3)O2)C(C)C(C)(CC)N1O
InChIInChI=1S/C22H33NO5/c1-6-20(4)15-22(16(3)21(5,7-2)23(20)25)27-14-18(28-22)13-26-19(24)17-11-9-8-10-12-17/h8-12,16,18,25H,6-7,13-15H2,1-5H3
InChIKeyHOIFQKOKTHVJFK-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.02
Rot. Bonds5

About (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate

(7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate (PubChem CID 91125956) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate.

Molecular Properties

Compound Name(7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
PubChem CID91125956
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
SMILESCCC1(C)CC2(OCC(COC(=O)c3ccccc3)O2)C(C)C(C)(CC)N1O
InChIInChI=1S/C22H33NO5/c1-6-20(4)15-22(16(3)21(5,7-2)23(20)25)27-14-18(28-22)13-26-19(24)17-11-9-8-10-12-17/h8-12,16,18,25H,6-7,13-15H2,1-5H3
InChIKeyHOIFQKOKTHVJFK-UHFFFAOYSA-N
XLogP4.02
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Benzoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl acetate
CID 569354
1-(Acetyloxy)-2,2,6,6-tetramethylpiperidin-4-yl benzoate
CID 587733
4-hydroxy-TEMPO benzoate
CID 2847363
N-(2-benzoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidine
CID 10959894
1,4-Dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167
1-(Benzoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl benzoate
CID 571412
Methyl 2-[3-acetyloxy-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]benzoate
CID 101430931
1-Hydroxy-4-benzoyloxy-2,2,6,6-tetramethylpiperidine
CID 688178
Di(2,2,6,6-tetramethyl-1-oxyl-4-piperidyl) phthalate
CID 1222549
2,2,6,6-Tetramethyl-4-benzoyloxypiperidine 1-oxide
CID 21421452
Bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 121248077
(1-Hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate
CID 129197869

Frequently Asked Questions

What is the IUPAC name of (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
The IUPAC name of (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate (CID 91125956) is (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate.
What is the SMILES notation for (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
The canonical SMILES for (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate is CCC1(C)CC2(OCC(COC(=O)c3ccccc3)O2)C(C)C(C)(CC)N1O.
What is the InChIKey of (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
The InChIKey is HOIFQKOKTHVJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-6-20(4)15-22(16(3)21(5,7-2)23(20)25)27-14-18(28-22)13-26-19(24)17-11-9-8-10-12-17/h8-12,16,18,25H,6-7,13-15H2,1-5H3.
What are the key properties of (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
(7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate has a molecular weight of 391.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,9-diethyl-8-hydroxy-6,7,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate is sourced from PubChem (CID 91125956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).