methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C17H20O4 — CID 123475468

IUPACmethyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESC#C[C@@]1(C)CC(=O)C=C(C)[C@]1(O)C=CC(C)=CC(=O)OC
InChIInChI=1S/C17H20O4/c1-6-16(4)11-14(18)10-13(3)17(16,20)8-7-12(2)9-15(19)21-5/h1,7-10,20H,11H2,2-5H3/t16-,17+/m0/s1
InChIKeyAIBVECHZVPKHDS-DLBZAZTESA-N
MW288.34 g/mol
LogP1.95
Rot. Bonds3

About methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 123475468) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID123475468
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESC#C[C@@]1(C)CC(=O)C=C(C)[C@]1(O)C=CC(C)=CC(=O)OC
InChIInChI=1S/C17H20O4/c1-6-16(4)11-14(18)10-13(3)17(16,20)8-7-12(2)9-15(19)21-5/h1,7-10,20H,11H2,2-5H3/t16-,17+/m0/s1
InChIKeyAIBVECHZVPKHDS-DLBZAZTESA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 89052205
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
(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-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
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-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 118721176
(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
methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 176774593
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
(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 (2Z,4E)-5-(1-hydroxy-2,2-dimethyl-4-oxo-3H-naphthalen-1-yl)-3-methylpenta-2,4-dienoate
CID 169186070
(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide
CID 118721168

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 123475468) is methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is C#C[C@@]1(C)CC(=O)C=C(C)[C@]1(O)C=CC(C)=CC(=O)OC.
What is the InChIKey of methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is AIBVECHZVPKHDS-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20O4/c1-6-16(4)11-14(18)10-13(3)17(16,20)8-7-12(2)9-15(19)21-5/h1,7-10,20H,11H2,2-5H3/t16-,17+/m0/s1.
What are the key properties of methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 288.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 123475468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).