(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane

C32H47F2N — CID 130370966

IUPAC(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane
SMILESC=C/C=C\C=C1/C[C@@H](CC(C)C)CC2(CCN(C(=C)C3=CC(CC)=C(CC(F)F)CCC3)CC2)C1
InChIInChI=1S/C32H47F2N/c1-6-8-9-11-26-19-27(18-24(3)4)23-32(22-26)14-16-35(17-15-32)25(5)29-12-10-13-30(21-31(33)34)28(7-2)20-29/h6,8-9,11,20,24,27,31H,1,5,7,10,12-19,21-23H2,2-4H3/b9-8-,26-11+/t27-/m1/s1
InChIKeyKDFJLVWYNDZNKY-RVXAVCBCSA-N
MW483.73 g/mol
LogP9.57
Rot. Bonds9

About (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane

(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane (PubChem CID 130370966) has the molecular formula C32H47F2N and a molecular weight of 483.73 g/mol. Its IUPAC name is (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane
PubChem CID130370966
Molecular FormulaC32H47F2N
Molecular Weight483.73 g/mol
Exact Mass483.37
IUPAC Name(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane
SMILESC=C/C=C\C=C1/C[C@@H](CC(C)C)CC2(CCN(C(=C)C3=CC(CC)=C(CC(F)F)CCC3)CC2)C1
InChIInChI=1S/C32H47F2N/c1-6-8-9-11-26-19-27(18-24(3)4)23-32(22-26)14-16-35(17-15-32)25(5)29-12-10-13-30(21-31(33)34)28(7-2)20-29/h6,8-9,11,20,24,27,31H,1,5,7,10,12-19,21-23H2,2-4H3/b9-8-,26-11+/t27-/m1/s1
InChIKeyKDFJLVWYNDZNKY-RVXAVCBCSA-N
XLogP9.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane?
The IUPAC name of (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane (CID 130370966) is (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane.
What is the SMILES notation for (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane?
The canonical SMILES for (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane is C=C/C=C\C=C1/C[C@@H](CC(C)C)CC2(CCN(C(=C)C3=CC(CC)=C(CC(F)F)CCC3)CC2)C1.
What is the InChIKey of (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane?
The InChIKey is KDFJLVWYNDZNKY-RVXAVCBCSA-N. The full InChI is InChI=1S/C32H47F2N/c1-6-8-9-11-26-19-27(18-24(3)4)23-32(22-26)14-16-35(17-15-32)25(5)29-12-10-13-30(21-31(33)34)28(7-2)20-29/h6,8-9,11,20,24,27,31H,1,5,7,10,12-19,21-23H2,2-4H3/b9-8-,26-11+/t27-/m1/s1.
What are the key properties of (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane?
(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane has a molecular weight of 483.73 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 130370966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).