ethyl 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 123152784

IUPACethyl 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=CC1(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
InChIKeyKELPKULTFPBIIB-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.22
Rot. Bonds4

About ethyl 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 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 123152784) has the molecular formula C21H29F3O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 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 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 CID123152784
Molecular FormulaC21H29F3O5
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC Nameethyl 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=CC1(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
InChIKeyKELPKULTFPBIIB-UHFFFAOYSA-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 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

ethyl 5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 123803595
2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid
CID 173480232
(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide
CID 86713152
ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate
CID 11045107
ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 86713140
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 100938584
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
CID 59939867

Frequently Asked Questions

What is the IUPAC name of ethyl 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 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 123152784) is ethyl 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 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 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=CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)C(F)(F)F.
What is the InChIKey of ethyl 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-UHFFFAOYSA-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.
What are the key properties of ethyl 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 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 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 123152784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).