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

C13H19F3O3 — CID 154492158

IUPAC2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1O)OC(C)C(C)O2
InChIInChI=1S/C13H19F3O3/c1-7-5-12(18-8(2)9(3)19-12)6-11(4,10(7)17)13(14,15)16/h5,8-10,17H,6H2,1-4H3
InChIKeyBLSZYHFVQTWADW-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.79
Rot. Bonds

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

2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 154492158) has the molecular formula C13H19F3O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID154492158
Molecular FormulaC13H19F3O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1O)OC(C)C(C)O2
InChIInChI=1S/C13H19F3O3/c1-7-5-12(18-8(2)9(3)19-12)6-11(4,10(7)17)13(14,15)16/h5,8-10,17H,6H2,1-4H3
InChIKeyBLSZYHFVQTWADW-UHFFFAOYSA-N
XLogP2.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-Trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
CID 70371690
(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
CID 22406466
8-(5-Hydroxy-3-methylpenta-1,3-dienyl)-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 53721116
8-(5-Hydroxy-3-methylpent-3-en-1-ynyl)-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 53921940
5-[7-(Difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol
CID 54425319
5-[7-(Difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
CID 54469529
2,3,7,9-tetramethyl-8-[(E)-2-(tributylstannyl)vinyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 70873452
ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate
CID 70914296
2,3,7,9-Tetramethyl-8-(2-tributylstannylethenyl)-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 77935707
8-Ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 86712502
(E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol
CID 88389980
(2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol
CID 118019522

Frequently Asked Questions

What is the IUPAC name of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 154492158) is 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CC1=CC2(CC(C)(C(F)(F)F)C1O)OC(C)C(C)O2.
What is the InChIKey of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is BLSZYHFVQTWADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3/c1-7-5-12(18-8(2)9(3)19-12)6-11(4,10(7)17)13(14,15)16/h5,8-10,17H,6H2,1-4H3.
What are the key properties of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 280.29 g/mol, XLogP of 2.79, 0 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-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 154492158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).