3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane

C35H62N2O4 — CID 135254039

IUPAC3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCN1C(C)(C)CC2(CC1(C)C)OCC(C)(/C=C/CCC/C=C/C1(C)COC3(CC(C)(C)N(C)C(C)(C)C3)OC1)CO2
InChIInChI=1S/C35H62N2O4/c1-28(2)20-34(21-29(3,4)36(28)11)38-24-32(9,25-39-34)18-16-14-13-15-17-19-33(10)26-40-35(41-27-33)22-30(5,6)37(12)31(7,8)23-35/h16-19H,13-15,20-27H2,1-12H3/b18-16+,19-17+
InChIKeyFROIWONRSMETIS-YWNVXTCZSA-N
MW574.89 g/mol
LogP7.33
Rot. Bonds6

About 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane

3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 135254039) has the molecular formula C35H62N2O4 and a molecular weight of 574.89 g/mol. Its IUPAC name is 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID135254039
Molecular FormulaC35H62N2O4
Molecular Weight574.89 g/mol
Exact Mass574.47
IUPAC Name3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCN1C(C)(C)CC2(CC1(C)C)OCC(C)(/C=C/CCC/C=C/C1(C)COC3(CC(C)(C)N(C)C(C)(C)C3)OC1)CO2
InChIInChI=1S/C35H62N2O4/c1-28(2)20-34(21-29(3,4)36(28)11)38-24-32(9,25-39-34)18-16-14-13-15-17-19-33(10)26-40-35(41-27-33)22-30(5,6)37(12)31(7,8)23-35/h16-19H,13-15,20-27H2,1-12H3/b18-16+,19-17+
InChIKeyFROIWONRSMETIS-YWNVXTCZSA-N
XLogP7.33
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 135254039) is 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane is CN1C(C)(C)CC2(CC1(C)C)OCC(C)(/C=C/CCC/C=C/C1(C)COC3(CC(C)(C)N(C)C(C)(C)C3)OC1)CO2.
What is the InChIKey of 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is FROIWONRSMETIS-YWNVXTCZSA-N. The full InChI is InChI=1S/C35H62N2O4/c1-28(2)20-34(21-29(3,4)36(28)11)38-24-32(9,25-39-34)18-16-14-13-15-17-19-33(10)26-40-35(41-27-33)22-30(5,6)37(12)31(7,8)23-35/h16-19H,13-15,20-27H2,1-12H3/b18-16+,19-17+.
What are the key properties of 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane?
3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 574.89 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 135254039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).