[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate

C30H39NO7 — CID 58759256

IUPAC[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate
SMILESCC(ON1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)c1ccccc1)O2)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C30H39NO7/c1-21(22-11-13-24(14-12-22)33-15-25-16-34-25)38-31-28(2,3)19-30(20-29(31,4)5)36-18-26(37-30)17-35-27(32)23-9-7-6-8-10-23/h6-14,21,25-26H,15-20H2,1-5H3
InChIKeyUHKNCXOJFFNUSR-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.08
Rot. Bonds9

About [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate

[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate (PubChem CID 58759256) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate
PubChem CID58759256
Molecular FormulaC30H39NO7
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Name[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate
SMILESCC(ON1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)c1ccccc1)O2)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C30H39NO7/c1-21(22-11-13-24(14-12-22)33-15-25-16-34-25)38-31-28(2,3)19-30(20-29(31,4)5)36-18-26(37-30)17-35-27(32)23-9-7-6-8-10-23/h6-14,21,25-26H,15-20H2,1-5H3
InChIKeyUHKNCXOJFFNUSR-UHFFFAOYSA-N
XLogP5.08
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate?
The IUPAC name of [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate (CID 58759256) is [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate.
What is the SMILES notation for [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate?
The canonical SMILES for [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate is CC(ON1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)c1ccccc1)O2)c1ccc(OCC2CO2)cc1.
What is the InChIKey of [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate?
The InChIKey is UHKNCXOJFFNUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO7/c1-21(22-11-13-24(14-12-22)33-15-25-16-34-25)38-31-28(2,3)19-30(20-29(31,4)5)36-18-26(37-30)17-35-27(32)23-9-7-6-8-10-23/h6-14,21,25-26H,15-20H2,1-5H3.
What are the key properties of [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate?
[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate has a molecular weight of 525.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate is sourced from PubChem (CID 58759256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).