3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

C29H47NO4 — CID 91193770

IUPAC3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(C)CC2(OCC(COC3CCCCC3)O2)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C29H47NO4/c1-6-27(4)22-29(32-21-26(34-29)20-31-25-16-12-9-13-17-25)23(3)28(5,7-2)30(27)33-19-18-24-14-10-8-11-15-24/h8,10-11,14-15,23,25-26H,6-7,9,12-13,16-22H2,1-5H3
InChIKeyNJVSLSNUUWSFFX-UHFFFAOYSA-N
MW473.70 g/mol
LogP6.30
Rot. Bonds9

About 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 91193770) 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-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID91193770
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCC1(C)CC2(OCC(COC3CCCCC3)O2)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C29H47NO4/c1-6-27(4)22-29(32-21-26(34-29)20-31-25-16-12-9-13-17-25)23(3)28(5,7-2)30(27)33-19-18-24-14-10-8-11-15-24/h8,10-11,14-15,23,25-26H,6-7,9,12-13,16-22H2,1-5H3
InChIKeyNJVSLSNUUWSFFX-UHFFFAOYSA-N
XLogP6.30
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.30
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-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (CID 91193770) is 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-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-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is CCC1(C)CC2(OCC(COC3CCCCC3)O2)C(C)C(C)(CC)N1OCCc1ccccc1.
What is the InChIKey of 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is NJVSLSNUUWSFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO4/c1-6-27(4)22-29(32-21-26(34-29)20-31-25-16-12-9-13-17-25)23(3)28(5,7-2)30(27)33-19-18-24-14-10-8-11-15-24/h8,10-11,14-15,23,25-26H,6-7,9,12-13,16-22H2,1-5H3.
What are the key properties of 3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
3-(cyclohexyloxymethyl)-7,9-diethyl-6,7,9-trimethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 473.70 g/mol, XLogP of 6.30, 9 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-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 91193770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).