methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C23H27FO4 — CID 118646211

IUPACmethyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2ccccc2F)C(=O)CC1(C)C
InChIInChI=1S/C23H27FO4/c1-15(12-21(26)28-5)10-11-23(27)16(2)18(20(25)14-22(23,3)4)13-17-8-6-7-9-19(17)24/h6-12,27H,13-14H2,1-5H3/b11-10+,15-12-/t23-/m1/s1
InChIKeyLGPLTQAOPDTAOD-LRANYJEYSA-N
MW386.46 g/mol
LogP4.09
Rot. Bonds5

About methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 118646211) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID118646211
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Namemethyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2ccccc2F)C(=O)CC1(C)C
InChIInChI=1S/C23H27FO4/c1-15(12-21(26)28-5)10-11-23(27)16(2)18(20(25)14-22(23,3)4)13-17-8-6-7-9-19(17)24/h6-12,27H,13-14H2,1-5H3/b11-10+,15-12-/t23-/m1/s1
InChIKeyLGPLTQAOPDTAOD-LRANYJEYSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Related Compounds

methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646369
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-[(2-methylphenyl)methyl]-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646200
(2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646588
(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 118646424
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 (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-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
CID 176774595
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103233396
2-bromo-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 82109819
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
2-(2-fluorophenyl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304559

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 118646211) is methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2ccccc2F)C(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is LGPLTQAOPDTAOD-LRANYJEYSA-N. The full InChI is InChI=1S/C23H27FO4/c1-15(12-21(26)28-5)10-11-23(27)16(2)18(20(25)14-22(23,3)4)13-17-8-6-7-9-19(17)24/h6-12,27H,13-14H2,1-5H3/b11-10+,15-12-/t23-/m1/s1.
What are the key properties of methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 386.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 118646211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).