[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate

C27H41NO7 — CID 58759293

IUPAC[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate
SMILESCC(=O)OCC1(C)COC2(CC(C)(C)N(OC(C)c3ccc(OCC4CO4)cc3)C(C)(C)C2)OC1
InChIInChI=1S/C27H41NO7/c1-19(21-8-10-22(11-9-21)30-12-23-13-31-23)35-28-24(3,4)14-27(15-25(28,5)6)33-17-26(7,18-34-27)16-32-20(2)29/h8-11,19,23H,12-18H2,1-7H3
InChIKeyKRSTYCWBQPQYGT-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.42
Rot. Bonds8

About [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate

[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate (PubChem CID 58759293) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate.

Molecular Properties

Compound Name[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate
PubChem CID58759293
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate
SMILESCC(=O)OCC1(C)COC2(CC(C)(C)N(OC(C)c3ccc(OCC4CO4)cc3)C(C)(C)C2)OC1
InChIInChI=1S/C27H41NO7/c1-19(21-8-10-22(11-9-21)30-12-23-13-31-23)35-28-24(3,4)14-27(15-25(28,5)6)33-17-26(7,18-34-27)16-32-20(2)29/h8-11,19,23H,12-18H2,1-7H3
InChIKeyKRSTYCWBQPQYGT-UHFFFAOYSA-N
XLogP4.42
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate with MolForge

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Related Compounds

bis[[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate
CID 58759297
2,2,4,4,14,14,16,16-octamethyl-3,15-bis[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane
CID 58759284
[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
2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
CID 58759296
3,3,8,8,10,10-hexamethyl-9-[1-[3-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 58891862
3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23615035
bis[[8,10-diethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl] octanedioate
CID 58891829
54,54,56,56-tetramethyl-55-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-55-azaspiro[5.51]heptapentacontane-1,5-diol
CID 87886274
4,4-bis(cyclohexylperoxy)-2,2,6,6-tetramethyl-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine
CID 139991340
3,8,10-triethyl-3,8,10,11-tetramethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23615030
7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
CID 23615053
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

Frequently Asked Questions

What is the IUPAC name of [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
The IUPAC name of [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate (CID 58759293) is [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate.
What is the SMILES notation for [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
The canonical SMILES for [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate is CC(=O)OCC1(C)COC2(CC(C)(C)N(OC(C)c3ccc(OCC4CO4)cc3)C(C)(C)C2)OC1.
What is the InChIKey of [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
The InChIKey is KRSTYCWBQPQYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO7/c1-19(21-8-10-22(11-9-21)30-12-23-13-31-23)35-28-24(3,4)14-27(15-25(28,5)6)33-17-26(7,18-34-27)16-32-20(2)29/h8-11,19,23H,12-18H2,1-7H3.
What are the key properties of [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
[3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate has a molecular weight of 491.63 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,8,8,10,10-pentamethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate is sourced from PubChem (CID 58759293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).