ethyl (E)-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

C21H27F3O5 — CID 86713141

IUPACethyl (E)-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
SMILESCCOC(=O)/C=C(\C#CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)C(F)(F)F
InChIInChI=1S/C21H27F3O5/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/h10-11,14-15,26H,7,12H2,1-6H3/b16-10+
InChIKeyOVCQLLPFZZSWJH-MHWRWJLKSA-N
MW416.44 g/mol
LogP3.67
Rot. Bonds2

About ethyl (E)-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

ethyl (E)-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 (PubChem CID 86713141) has the molecular formula C21H27F3O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl (E)-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.

Molecular Properties

Compound Nameethyl (E)-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
PubChem CID86713141
Molecular FormulaC21H27F3O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Nameethyl (E)-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
SMILESCCOC(=O)/C=C(\C#CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)C(F)(F)F
InChIInChI=1S/C21H27F3O5/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/h10-11,14-15,26H,7,12H2,1-6H3/b16-10+
InChIKeyOVCQLLPFZZSWJH-MHWRWJLKSA-N
XLogP3.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-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?
The IUPAC name of ethyl (E)-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) is ethyl (E)-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.
What is the SMILES notation for ethyl (E)-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?
The canonical SMILES for ethyl (E)-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 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 (E)-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?
The InChIKey is OVCQLLPFZZSWJH-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H27F3O5/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/h10-11,14-15,26H,7,12H2,1-6H3/b16-10+.
What are the key properties of ethyl (E)-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?
ethyl (E)-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 has a molecular weight of 416.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-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 is sourced from PubChem (CID 86713141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).