methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate

C28H43NO7 — CID 91487279

IUPACmethyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate
SMILESCCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC(C)(C(=O)OC)CO2
InChIInChI=1S/C28H43NO7/c1-7-27(8-2)18-28(34-19-26(5,20-35-28)24(30)31-6)17-25(3,4)29(27)36-14-13-21-9-11-22(12-10-21)32-15-23-16-33-23/h9-12,23H,7-8,13-20H2,1-6H3
InChIKeyZRDSWCSWNXPETM-UHFFFAOYSA-N
MW505.65 g/mol
LogP4.29
Rot. Bonds10

About methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate

methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 91487279) has the molecular formula C28H43NO7 and a molecular weight of 505.65 g/mol. Its IUPAC name is methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate
PubChem CID91487279
Molecular FormulaC28H43NO7
Molecular Weight505.65 g/mol
Exact Mass505.30
IUPAC Namemethyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate
SMILESCCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC(C)(C(=O)OC)CO2
InChIInChI=1S/C28H43NO7/c1-7-27(8-2)18-28(34-19-26(5,20-35-28)24(30)31-6)17-25(3,4)29(27)36-14-13-21-9-11-22(12-10-21)32-15-23-16-33-23/h9-12,23H,7-8,13-20H2,1-6H3
InChIKeyZRDSWCSWNXPETM-UHFFFAOYSA-N
XLogP4.29
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate (CID 91487279) is methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate is CCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC(C)(C(=O)OC)CO2.
What is the InChIKey of methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is ZRDSWCSWNXPETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO7/c1-7-27(8-2)18-28(34-19-26(5,20-35-28)24(30)31-6)17-25(3,4)29(27)36-14-13-21-9-11-22(12-10-21)32-15-23-16-33-23/h9-12,23H,7-8,13-20H2,1-6H3.
What are the key properties of methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate?
methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 505.65 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,10-diethyl-3,8,8-trimethyl-9-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 91487279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).