2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C27H47F3O3Sn — CID 70873452

IUPAC2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCCC[Sn](/C=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)(CCCC)CCCC
InChIInChI=1S/C15H20F3O3.3C4H9.Sn/c1-6-14(19)9(2)7-13(20-10(3)11(4)21-13)8-12(14,5)15(16,17)18;3*1-3-4-2;/h1,6-7,10-11,19H,8H2,2-5H3;3*1,3-4H2,2H3;
InChIKeyBFYYOEJRSHLITG-UHFFFAOYSA-N
MW595.38 g/mol
LogP8.10
Rot. Bonds11

About 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 70873452) has the molecular formula C27H47F3O3Sn and a molecular weight of 595.38 g/mol. Its IUPAC name is 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID70873452
Molecular FormulaC27H47F3O3Sn
Molecular Weight595.38 g/mol
Exact Mass596.25
IUPAC Name2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCCC[Sn](/C=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)(CCCC)CCCC
InChIInChI=1S/C15H20F3O3.3C4H9.Sn/c1-6-14(19)9(2)7-13(20-10(3)11(4)21-13)8-12(14,5)15(16,17)18;3*1-3-4-2;/h1,6-7,10-11,19H,8H2,2-5H3;3*1,3-4H2,2H3;
InChIKeyBFYYOEJRSHLITG-UHFFFAOYSA-N
XLogP8.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.38
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 70873452) is 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CCCC[Sn](/C=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)(CCCC)CCCC.
What is the InChIKey of 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is BFYYOEJRSHLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3O3.3C4H9.Sn/c1-6-14(19)9(2)7-13(20-10(3)11(4)21-13)8-12(14,5)15(16,17)18;3*1-3-4-2;/h1,6-7,10-11,19H,8H2,2-5H3;3*1,3-4H2,2H3;.
What are the key properties of 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 595.38 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,9-tetramethyl-8-[(E)-2-tributylstannylethenyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 70873452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).