methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate

C20H26O2 — CID 24864449

IUPACmethyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC=C(C)C)C(C)=CC[C@H]1c1ccccc1
InChIInChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(19(17)20(21)22-4)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3/t17-,18+,19-/m1/s1
InChIKeyOYRJVROOPLKPTA-CEXWTWQISA-N
MW298.43 g/mol
LogP4.88
Rot. Bonds4

About methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate

methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 24864449) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID24864449
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Namemethyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC=C(C)C)C(C)=CC[C@H]1c1ccccc1
InChIInChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(19(17)20(21)22-4)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3/t17-,18+,19-/m1/s1
InChIKeyOYRJVROOPLKPTA-CEXWTWQISA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 135045048
(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 66976619
[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone
CID 135045052
(2,4-dihydroxy-6-methoxyphenyl)-[(1S,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone;(2,6-dihydroxy-4-methylphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone;[(1S,2S,5S)-3-methyl-2-(3-methylbut-2-enyl)-5-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone
CID 159820922
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11119313
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 175847800
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625
methyl 4-phenylpyrazolidine-3-carboxylate
CID 73198673
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate (CID 24864449) is methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1[C@H](CC=C(C)C)C(C)=CC[C@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is OYRJVROOPLKPTA-CEXWTWQISA-N. The full InChI is InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(19(17)20(21)22-4)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3/t17-,18+,19-/m1/s1.
What are the key properties of methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate?
methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 24864449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).