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

C25H39NO5 — CID 58982432

IUPAC[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate
SMILESCCC1(C)CC2(OCC(COC(C)=O)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C25H39NO5/c1-8-23(6)17-25(29-16-22(30-25)15-28-20(5)27)19(4)24(7,9-2)26(23)31-18(3)21-13-11-10-12-14-21/h10-14,18-19,22H,8-9,15-17H2,1-7H3
InChIKeyGNGWSLNVDYUEIP-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.03
Rot. Bonds7

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

[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate (PubChem CID 58982432) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate.

Molecular Properties

Compound Name[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate
PubChem CID58982432
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate
SMILESCCC1(C)CC2(OCC(COC(C)=O)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C25H39NO5/c1-8-23(6)17-25(29-16-22(30-25)15-28-20(5)27)19(4)24(7,9-2)26(23)31-18(3)21-13-11-10-12-14-21/h10-14,18-19,22H,8-9,15-17H2,1-7H3
InChIKeyGNGWSLNVDYUEIP-UHFFFAOYSA-N
XLogP5.03
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate?
The IUPAC name of [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate (CID 58982432) is [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate.
What is the SMILES notation for [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate?
The canonical SMILES for [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate is CCC1(C)CC2(OCC(COC(C)=O)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1.
What is the InChIKey of [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate?
The InChIKey is GNGWSLNVDYUEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-8-23(6)17-25(29-16-22(30-25)15-28-20(5)27)19(4)24(7,9-2)26(23)31-18(3)21-13-11-10-12-14-21/h10-14,18-19,22H,8-9,15-17H2,1-7H3.
What are the key properties of [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate?
[7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate has a molecular weight of 433.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate is sourced from PubChem (CID 58982432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).