3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

C29H47NO4 — CID 58982477

IUPAC3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(C)CC2(OCC(COC3CCCCC3)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C29H47NO4/c1-7-27(5)21-29(32-20-26(33-29)19-31-25-17-13-10-14-18-25)23(4)28(6,8-2)30(27)34-22(3)24-15-11-9-12-16-24/h9,11-12,15-16,22-23,25-26H,7-8,10,13-14,17-21H2,1-6H3
InChIKeyWCIROYKNSYJSBI-UHFFFAOYSA-N
MW473.70 g/mol
LogP6.82
Rot. Bonds8

About 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 58982477) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID58982477
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(C)CC2(OCC(COC3CCCCC3)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C29H47NO4/c1-7-27(5)21-29(32-20-26(33-29)19-31-25-17-13-10-14-18-25)23(4)28(6,8-2)30(27)34-22(3)24-15-11-9-12-16-24/h9,11-12,15-16,22-23,25-26H,7-8,10,13-14,17-21H2,1-6H3
InChIKeyWCIROYKNSYJSBI-UHFFFAOYSA-N
XLogP6.82
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (CID 58982477) is 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is CCC1(C)CC2(OCC(COC3CCCCC3)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1.
What is the InChIKey of 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is WCIROYKNSYJSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO4/c1-7-27(5)21-29(32-20-26(33-29)19-31-25-17-13-10-14-18-25)23(4)28(6,8-2)30(27)34-22(3)24-15-11-9-12-16-24/h9,11-12,15-16,22-23,25-26H,7-8,10,13-14,17-21H2,1-6H3.
What are the key properties of 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 473.70 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 58982477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).