[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone

C26H30O — CID 135045048

IUPAC[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone
SMILESCC(C)=CC[C@@H]1C(C)=CC[C@@H](c2ccc(C)cc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C26H30O/c1-18(2)10-16-23-20(4)13-17-24(21-14-11-19(3)12-15-21)25(23)26(27)22-8-6-5-7-9-22/h5-15,23-25H,16-17H2,1-4H3/t23-,24+,25-/m1/s1
InChIKeyBETUBZHJCPQEQV-DSNGMDLFSA-N
MW358.53 g/mol
LogP6.90
Rot. Bonds5

About [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone

[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone (PubChem CID 135045048) has the molecular formula C26H30O and a molecular weight of 358.53 g/mol. Its IUPAC name is [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone
PubChem CID135045048
Molecular FormulaC26H30O
Molecular Weight358.53 g/mol
Exact Mass358.23
IUPAC Name[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone
SMILESCC(C)=CC[C@@H]1C(C)=CC[C@@H](c2ccc(C)cc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C26H30O/c1-18(2)10-16-23-20(4)13-17-24(21-14-11-19(3)12-15-21)25(23)26(27)22-8-6-5-7-9-22/h5-15,23-25H,16-17H2,1-4H3/t23-,24+,25-/m1/s1
InChIKeyBETUBZHJCPQEQV-DSNGMDLFSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone
CID 135045052
methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
CID 24864449
(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 66976619
(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
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-methylphenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11151361
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058
(4S,5R)-5-benzoyl-4-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 57333457

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone?
The IUPAC name of [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone (CID 135045048) is [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone?
The canonical SMILES for [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone is CC(C)=CC[C@@H]1C(C)=CC[C@@H](c2ccc(C)cc2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone?
The InChIKey is BETUBZHJCPQEQV-DSNGMDLFSA-N. The full InChI is InChI=1S/C26H30O/c1-18(2)10-16-23-20(4)13-17-24(21-14-11-19(3)12-15-21)25(23)26(27)22-8-6-5-7-9-22/h5-15,23-25H,16-17H2,1-4H3/t23-,24+,25-/m1/s1.
What are the key properties of [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone?
[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone has a molecular weight of 358.53 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-(4-methylphenyl)cyclohex-3-en-1-yl]-phenylmethanone is sourced from PubChem (CID 135045048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).