3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane

C31H51NO4 — CID 90839607

IUPAC3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(C)CC2(OCC(C)(COC3CCCCC3)CO2)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C31H51NO4/c1-7-29(5)21-31(34-23-28(4,24-35-31)22-33-27-17-13-10-14-18-27)25(3)30(6,8-2)32(29)36-20-19-26-15-11-9-12-16-26/h9,11-12,15-16,25,27H,7-8,10,13-14,17-24H2,1-6H3
InChIKeyZMTVYVPWUJGZOR-UHFFFAOYSA-N
MW501.75 g/mol
LogP6.94
Rot. Bonds9

About 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane

3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 90839607) has the molecular formula C31H51NO4 and a molecular weight of 501.75 g/mol. Its IUPAC name is 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID90839607
Molecular FormulaC31H51NO4
Molecular Weight501.75 g/mol
Exact Mass501.38
IUPAC Name3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC1(C)CC2(OCC(C)(COC3CCCCC3)CO2)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C31H51NO4/c1-7-29(5)21-31(34-23-28(4,24-35-31)22-33-27-17-13-10-14-18-27)25(3)30(6,8-2)32(29)36-20-19-26-15-11-9-12-16-26/h9,11-12,15-16,25,27H,7-8,10,13-14,17-24H2,1-6H3
InChIKeyZMTVYVPWUJGZOR-UHFFFAOYSA-N
XLogP6.94
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane (CID 90839607) is 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane is CCC1(C)CC2(OCC(C)(COC3CCCCC3)CO2)C(C)C(C)(CC)N1OCCc1ccccc1.
What is the InChIKey of 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is ZMTVYVPWUJGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO4/c1-7-29(5)21-31(34-23-28(4,24-35-31)22-33-27-17-13-10-14-18-27)25(3)30(6,8-2)32(29)36-20-19-26-15-11-9-12-16-26/h9,11-12,15-16,25,27H,7-8,10,13-14,17-24H2,1-6H3.
What are the key properties of 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane?
3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 501.75 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyloxymethyl)-8,10-diethyl-3,8,10,11-tetramethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 90839607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).