ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate

C21H29F3O5 — CID 86713142

IUPACethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)C(F)(F)F
InChIInChI=1S/C21H29F3O5/c1-7-27-17(25)10-16(21(22,23)24)8-9-20(26)13(2)11-19(12-18(20,5)6)28-14(3)15(4)29-19/h8-11,14-15,26H,7,12H2,1-6H3/b9-8+,16-10+
InChIKeyKELPKULTFPBIIB-OFZPYADDSA-N
MW418.45 g/mol
LogP4.22
Rot. Bonds4

About ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate

ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 86713142) has the molecular formula C21H29F3O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate
PubChem CID86713142
Molecular FormulaC21H29F3O5
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC Nameethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)C(F)(F)F
InChIInChI=1S/C21H29F3O5/c1-7-27-17(25)10-16(21(22,23)24)8-9-20(26)13(2)11-19(12-18(20,5)6)28-14(3)15(4)29-19/h8-11,14-15,26H,7,12H2,1-6H3/b9-8+,16-10+
InChIKeyKELPKULTFPBIIB-OFZPYADDSA-N
XLogP4.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate with MolForge

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Related Compounds

(2Z,4E)-5-[(1S,4S)-1-hydroxy-4-methoxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 44286618
(2Z,4E)-5-[(1S,4R)-1-hydroxy-4-methoxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 44286617
(2Z,4E)-5-(4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 118721174
(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid
CID 22406472
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
Methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 54268129
5-[8-Hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
CID 54542634
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
Ethyl (2E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 86713141
ethyl (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoate
CID 86713146

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate (CID 86713142) is ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate is CCOC(=O)/C=C(\C=C\C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)C(F)(F)F.
What is the InChIKey of ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is KELPKULTFPBIIB-OFZPYADDSA-N. The full InChI is InChI=1S/C21H29F3O5/c1-7-27-17(25)10-16(21(22,23)24)8-9-20(26)13(2)11-19(12-18(20,5)6)28-14(3)15(4)29-19/h8-11,14-15,26H,7,12H2,1-6H3/b9-8+,16-10+.
What are the key properties of ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate?
ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 418.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 86713142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).