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

C18H23F3O5 — CID 100938586

IUPACmethyl (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
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC2(C[C@]1(C)C(F)(F)F)OCCO2
InChIInChI=1S/C18H23F3O5/c1-12(9-14(22)24-4)5-6-17(23)13(2)10-16(25-7-8-26-16)11-15(17,3)18(19,20)21/h5-6,9-10,23H,7-8,11H2,1-4H3/b6-5+,12-9-/t15-,17+/m0/s1
InChIKeyRHMDFWVMVUIMFY-ONKAFQHDSA-N
MW376.37 g/mol
LogP3.05
Rot. Bonds3

About 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

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 (PubChem CID 100938586) has the molecular formula C18H23F3O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID100938586
Molecular FormulaC18H23F3O5
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC2(C[C@]1(C)C(F)(F)F)OCCO2
InChIInChI=1S/C18H23F3O5/c1-12(9-14(22)24-4)5-6-17(23)13(2)10-16(25-7-8-26-16)11-15(17,3)18(19,20)21/h5-6,9-10,23H,7-8,11H2,1-4H3/b6-5+,12-9-/t15-,17+/m0/s1
InChIKeyRHMDFWVMVUIMFY-ONKAFQHDSA-N
XLogP3.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.05
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 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 with MolForge

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Related Compounds

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
(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
methyl (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 118721176
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 123475468
methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 14631301
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 123552423
methyl (2Z,4E)-5-(1-hydroxy-2,2-dimethyl-4-oxo-3H-naphthalen-1-yl)-3-methylpenta-2,4-dienoate
CID 169186070
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 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
methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 122542836
methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC2(C[C@]1(C)C(F)(F)F)OCCO2.
What is the InChIKey of 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?
The InChIKey is RHMDFWVMVUIMFY-ONKAFQHDSA-N. The full InChI is InChI=1S/C18H23F3O5/c1-12(9-14(22)24-4)5-6-17(23)13(2)10-16(25-7-8-26-16)11-15(17,3)18(19,20)21/h5-6,9-10,23H,7-8,11H2,1-4H3/b6-5+,12-9-/t15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 376.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100938586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).