(2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid

C15H20O4 — CID 158950221

IUPAC(2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid
SMILES[2H]CC1=CC(=O)CC(C)(C)[C@@]1(O)/C([2H])=C([2H])/C(=C\C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/i1D3,2D,5D,6D
InChIKeyJLIDBLDQVAYHNE-DNJMNUPXSA-N
MW270.36 g/mol
LogP2.25
Rot. Bonds5

About (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid

(2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid (PubChem CID 158950221) has the molecular formula C15H20O4 and a molecular weight of 270.36 g/mol. Its IUPAC name is (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid
PubChem CID158950221
Molecular FormulaC15H20O4
Molecular Weight270.36 g/mol
Exact Mass270.17
IUPAC Name(2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid
SMILES[2H]CC1=CC(=O)CC(C)(C)[C@@]1(O)/C([2H])=C([2H])/C(=C\C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/i1D3,2D,5D,6D
InChIKeyJLIDBLDQVAYHNE-DNJMNUPXSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid with MolForge

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Related Compounds

(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 89052205
(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 102427193
(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 177448491
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
(2Z,4E)-5-[(1S,6R)-6-(fluoromethyl)-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 10731592
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid
CID 173480242
(2E,4E)-2-fluoro-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 15818720
trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid
CID 102583530
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid (CID 158950221) is (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid is [2H]CC1=CC(=O)CC(C)(C)[C@@]1(O)/C([2H])=C([2H])/C(=C\C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid?
The InChIKey is JLIDBLDQVAYHNE-DNJMNUPXSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/i1D3,2D,5D,6D.
What are the key properties of (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid?
(2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid has a molecular weight of 270.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid is sourced from PubChem (CID 158950221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).