2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate

C28H35NO6 — CID 57119823

IUPAC2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate
SMILESCC1(C)CC2(CC(C)(C)N1CCOC(=O)c1ccccc1)OCC(COC(=O)c1ccccc1)O2
InChIInChI=1S/C28H35NO6/c1-26(2)19-28(34-18-23(35-28)17-33-25(31)22-13-9-6-10-14-22)20-27(3,4)29(26)15-16-32-24(30)21-11-7-5-8-12-21/h5-14,23H,15-20H2,1-4H3
InChIKeyIWDRSRDUFADKNW-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.47
Rot. Bonds7

About 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate

2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate (PubChem CID 57119823) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate
PubChem CID57119823
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate
SMILESCC1(C)CC2(CC(C)(C)N1CCOC(=O)c1ccccc1)OCC(COC(=O)c1ccccc1)O2
InChIInChI=1S/C28H35NO6/c1-26(2)19-28(34-18-23(35-28)17-33-25(31)22-13-9-6-10-14-22)20-27(3,4)29(26)15-16-32-24(30)21-11-7-5-8-12-21/h5-14,23H,15-20H2,1-4H3
InChIKeyIWDRSRDUFADKNW-UHFFFAOYSA-N
XLogP4.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate
CID 57318036
[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate
CID 58759256
bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate
CID 54042397
(8-benzyl-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methanol
CID 70588218
[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
CID 58526629
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 145087158
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate
CID 67680903

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate?
The IUPAC name of 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate (CID 57119823) is 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate.
What is the SMILES notation for 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate?
The canonical SMILES for 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate is CC1(C)CC2(CC(C)(C)N1CCOC(=O)c1ccccc1)OCC(COC(=O)c1ccccc1)O2.
What is the InChIKey of 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate?
The InChIKey is IWDRSRDUFADKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-26(2)19-28(34-18-23(35-28)17-33-25(31)22-13-9-6-10-14-22)20-27(3,4)29(26)15-16-32-24(30)21-11-7-5-8-12-21/h5-14,23H,15-20H2,1-4H3.
What are the key properties of 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate?
2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate has a molecular weight of 481.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate is sourced from PubChem (CID 57119823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).