(2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane

C22H37NO3 — CID 71536833

IUPAC(2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCCCCCCC/C=C\[C@H]1C[C@@H]2C[C@@H]([C@H]3COC4(CCCCC4)O3)N1O2
InChIInChI=1S/C22H37NO3/c1-2-3-4-5-6-7-9-12-18-15-19-16-20(23(18)26-19)21-17-24-22(25-21)13-10-8-11-14-22/h9,12,18-21H,2-8,10-11,13-17H2,1H3/b12-9-/t18-,19+,20-,21+/m0/s1
InChIKeyILAFHAGKZOAOHX-YSCDKTCJSA-N
MW363.54 g/mol
LogP5.13
Rot. Bonds8

About (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane

(2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane (PubChem CID 71536833) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane
PubChem CID71536833
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name(2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCCCCCCC/C=C\[C@H]1C[C@@H]2C[C@@H]([C@H]3COC4(CCCCC4)O3)N1O2
InChIInChI=1S/C22H37NO3/c1-2-3-4-5-6-7-9-12-18-15-19-16-20(23(18)26-19)21-17-24-22(25-21)13-10-8-11-14-22/h9,12,18-21H,2-8,10-11,13-17H2,1H3/b12-9-/t18-,19+,20-,21+/m0/s1
InChIKeyILAFHAGKZOAOHX-YSCDKTCJSA-N
XLogP5.13
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane
CID 56590662
[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
CID 11155967
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
CID 100962398
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]heptan-1-ol
CID 100962399
(3aS,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 7388002
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
1-[(E)-dodec-1-enyl]cyclohexan-1-ol
CID 14571858
(8S,10S)-8-methyl-10-[(E)-non-1-enyl]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 10968444
(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
CID 58069640
non-1-enylcyclopentane
CID 86065492
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745
3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane
CID 141299695

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane (CID 71536833) is (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane is CCCCCCC/C=C\[C@H]1C[C@@H]2C[C@@H]([C@H]3COC4(CCCCC4)O3)N1O2.
What is the InChIKey of (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane?
The InChIKey is ILAFHAGKZOAOHX-YSCDKTCJSA-N. The full InChI is InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-9-12-18-15-19-16-20(23(18)26-19)21-17-24-22(25-21)13-10-8-11-14-22/h9,12,18-21H,2-8,10-11,13-17H2,1H3/b12-9-/t18-,19+,20-,21+/m0/s1.
What are the key properties of (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane?
(2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane has a molecular weight of 363.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 71536833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).