13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene

C30H45NO5 — CID 90842525

IUPAC13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene
SMILESCCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC1(CC=CCC1)CO2
InChIInChI=1S/C30H45NO5/c1-5-29(6-2)21-30(34-22-28(23-35-30)15-8-7-9-16-28)20-27(3,4)31(29)36-17-14-24-10-12-25(13-11-24)32-18-26-19-33-26/h7-8,10-13,26H,5-6,9,14-23H2,1-4H3
InChIKeyXCOYFGUFCSPJPH-UHFFFAOYSA-N
MW499.69 g/mol
LogP5.84
Rot. Bonds9

About 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene

13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene (PubChem CID 90842525) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene.

Molecular Properties

Compound Name13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene
PubChem CID90842525
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC Name13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene
SMILESCCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC1(CC=CCC1)CO2
InChIInChI=1S/C30H45NO5/c1-5-29(6-2)21-30(34-22-28(23-35-30)15-8-7-9-16-28)20-27(3,4)31(29)36-17-14-24-10-12-25(13-11-24)32-18-26-19-33-26/h7-8,10-13,26H,5-6,9,14-23H2,1-4H3
InChIKeyXCOYFGUFCSPJPH-UHFFFAOYSA-N
XLogP5.84
TPSA52.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene?
The IUPAC name of 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene (CID 90842525) is 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene.
What is the SMILES notation for 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene?
The canonical SMILES for 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene is CCC1(CC)CC2(CC(C)(C)N1OCCc1ccc(OCC3CO3)cc1)OCC1(CC=CCC1)CO2.
What is the InChIKey of 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene?
The InChIKey is XCOYFGUFCSPJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO5/c1-5-29(6-2)21-30(34-22-28(23-35-30)15-8-7-9-16-28)20-27(3,4)31(29)36-17-14-24-10-12-25(13-11-24)32-18-26-19-33-26/h7-8,10-13,26H,5-6,9,14-23H2,1-4H3.
What are the key properties of 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene?
13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene has a molecular weight of 499.69 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-diethyl-11,11-dimethyl-12-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-8,15-dioxa-12-azadispiro[5.2.59.26]hexadec-3-ene is sourced from PubChem (CID 90842525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).