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

C21H24F6O5 — CID 123803595

IUPACethyl 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
SMILESCCOC(=O)C=C(C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)C(F)(F)F
InChIInChI=1S/C21H24F6O5/c1-6-30-16(28)9-15(20(22,23)24)7-8-19(29)12(2)10-18(31-13(3)14(4)32-18)11-17(19,5)21(25,26)27/h9-10,13-14,29H,6,11H2,1-5H3
InChIKeyOGHMOSNUIOKCSA-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.21
Rot. Bonds2

About 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

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 (PubChem CID 123803595) has the molecular formula C21H24F6O5 and a molecular weight of 470.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID123803595
Molecular FormulaC21H24F6O5
Molecular Weight470.41 g/mol
Exact Mass470.15
IUPAC Nameethyl 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
SMILESCCOC(=O)C=C(C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)C(F)(F)F
InChIInChI=1S/C21H24F6O5/c1-6-30-16(28)9-15(20(22,23)24)7-8-19(29)12(2)10-18(31-13(3)14(4)32-18)11-17(19,5)21(25,26)27/h9-10,13-14,29H,6,11H2,1-5H3
InChIKeyOGHMOSNUIOKCSA-UHFFFAOYSA-N
XLogP4.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.21
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 86713140
(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
methyl (2Z,4E)-5-[(8R,9R)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938580
methyl (2Z,4E)-5-[(8R,9S)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938586
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
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
(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 (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate
CID 177455703
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C=C(C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OGHMOSNUIOKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6O5/c1-6-30-16(28)9-15(20(22,23)24)7-8-19(29)12(2)10-18(31-13(3)14(4)32-18)11-17(19,5)21(25,26)27/h9-10,13-14,29H,6,11H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 470.41 g/mol, XLogP of 4.21, 2 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-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-(trifluoromethyl)pent-2-en-4-ynoate is sourced from PubChem (CID 123803595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).