3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

C28H45NO4 — CID 91199482

IUPAC3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(CC)CC2(CC(C)(C)N1OCCc1ccccc1)OCC(COC1CCCCC1)O2
InChIInChI=1S/C28H45NO4/c1-5-27(6-2)22-28(31-20-25(33-28)19-30-24-15-11-8-12-16-24)21-26(3,4)29(27)32-18-17-23-13-9-7-10-14-23/h7,9-10,13-14,24-25H,5-6,8,11-12,15-22H2,1-4H3
InChIKeyAMCRZQQMDYFZOU-UHFFFAOYSA-N
MW459.67 g/mol
LogP6.05
Rot. Bonds9

About 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 91199482) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID91199482
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Name3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(CC)CC2(CC(C)(C)N1OCCc1ccccc1)OCC(COC1CCCCC1)O2
InChIInChI=1S/C28H45NO4/c1-5-27(6-2)22-28(31-20-25(33-28)19-30-24-15-11-8-12-16-24)21-26(3,4)29(27)32-18-17-23-13-9-7-10-14-23/h7,9-10,13-14,24-25H,5-6,8,11-12,15-22H2,1-4H3
InChIKeyAMCRZQQMDYFZOU-UHFFFAOYSA-N
XLogP6.05
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (CID 91199482) is 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is CCC1(CC)CC2(CC(C)(C)N1OCCc1ccccc1)OCC(COC1CCCCC1)O2.
What is the InChIKey of 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is AMCRZQQMDYFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO4/c1-5-27(6-2)22-28(31-20-25(33-28)19-30-24-15-11-8-12-16-24)21-26(3,4)29(27)32-18-17-23-13-9-7-10-14-23/h7,9-10,13-14,24-25H,5-6,8,11-12,15-22H2,1-4H3.
What are the key properties of 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 459.67 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyloxymethyl)-7,7-diethyl-9,9-dimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 91199482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).