[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate

C17H23NO3 — CID 14631307

IUPAC[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@](O)(/C=C/C(C)=C/C#N)C(C)(C)C1
InChIInChI=1S/C17H23NO3/c1-12(7-9-18)6-8-17(20)13(2)10-15(21-14(3)19)11-16(17,4)5/h6-8,10,15,20H,11H2,1-5H3/b8-6+,12-7+/t15-,17-/m1/s1
InChIKeyNEQGIHPMWXJTDK-YMIUJFGFSA-N
MW289.38 g/mol
LogP3.05
Rot. Bonds3

About [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate

[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate (PubChem CID 14631307) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate
PubChem CID14631307
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@](O)(/C=C/C(C)=C/C#N)C(C)(C)C1
InChIInChI=1S/C17H23NO3/c1-12(7-9-18)6-8-17(20)13(2)10-15(21-14(3)19)11-16(17,4)5/h6-8,10,15,20H,11H2,1-5H3/b8-6+,12-7+/t15-,17-/m1/s1
InChIKeyNEQGIHPMWXJTDK-YMIUJFGFSA-N
XLogP3.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 118721176
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
CID 89007409
(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile
CID 14631319
methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 123475468
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate
CID 168897177
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
(1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 162940308
(5-methyl-2,3-dihydrofuran-3-yl) acetate
CID 57066065
(2Z,4E)-5-[(1S,2S,6R)-2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl]-3-methylpenta-2,4-dienoic acid
CID 10539399

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate (CID 14631307) is [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C(C)[C@](O)(/C=C/C(C)=C/C#N)C(C)(C)C1.
What is the InChIKey of [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is NEQGIHPMWXJTDK-YMIUJFGFSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(7-9-18)6-8-17(20)13(2)10-15(21-14(3)19)11-16(17,4)5/h6-8,10,15,20H,11H2,1-5H3/b8-6+,12-7+/t15-,17-/m1/s1.
What are the key properties of [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate?
[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 289.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 14631307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).