(5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate

C70H122O7S — CID 158866218

IUPAC(5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate
SMILESC=C(C)[C@H]1CC(=O)C(C)=C(Sc2ccccc2)C1.CCCCCC(C)(CC)[C@@H]1CC=C(C)C(=O)C1.CCCCCC(C)(CC)[C@@H]1CC=C(C)C(CCO)C1.CCCCCCCCCC(C)(CC)[C@@H]1CC=C(C)C(=O)C1.O.O.O
InChIInChI=1S/C20H36O.C18H34O.C16H18OS.C16H28O.3H2O/c1-5-7-8-9-10-11-12-15-20(4,6-2)18-14-13-17(3)19(21)16-18;1-5-7-8-12-18(4,6-2)17-10-9-15(3)16(14-17)11-13-19;1-11(2)13-9-15(17)12(3)16(10-13)18-14-7-5-4-6-8-14;1-5-7-8-11-16(4,6-2)14-10-9-13(3)15(17)12-14;;;/h13,18H,5-12,14-16H2,1-4H3;9,16-17,19H,5-8,10-14H2,1-4H3;4-8,13H,1,9-10H2,2-3H3;9,14H,5-8,10-12H2,1-4H3;3*1H2/t18-,20?;16?,17-,18?;13-;14-,16?;;;/m1101.../s1
InChIKeyRAIRTCPDIBZNNU-VJTVROGESA-N
MW1107.81 g/mol
LogP18.85
Rot. Bonds27

About (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate

(5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate (PubChem CID 158866218) has the molecular formula C70H122O7S and a molecular weight of 1107.81 g/mol. Its IUPAC name is (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate.

Molecular Properties

Compound Name(5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate
PubChem CID158866218
Molecular FormulaC70H122O7S
Molecular Weight1107.81 g/mol
Exact Mass1106.89
IUPAC Name(5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate
SMILESC=C(C)[C@H]1CC(=O)C(C)=C(Sc2ccccc2)C1.CCCCCC(C)(CC)[C@@H]1CC=C(C)C(=O)C1.CCCCCC(C)(CC)[C@@H]1CC=C(C)C(CCO)C1.CCCCCCCCCC(C)(CC)[C@@H]1CC=C(C)C(=O)C1.O.O.O
InChIInChI=1S/C20H36O.C18H34O.C16H18OS.C16H28O.3H2O/c1-5-7-8-9-10-11-12-15-20(4,6-2)18-14-13-17(3)19(21)16-18;1-5-7-8-12-18(4,6-2)17-10-9-15(3)16(14-17)11-13-19;1-11(2)13-9-15(17)12(3)16(10-13)18-14-7-5-4-6-8-14;1-5-7-8-11-16(4,6-2)14-10-9-13(3)15(17)12-14;;;/h13,18H,5-12,14-16H2,1-4H3;9,16-17,19H,5-8,10-14H2,1-4H3;4-8,13H,1,9-10H2,2-3H3;9,14H,5-8,10-12H2,1-4H3;3*1H2/t18-,20?;16?,17-,18?;13-;14-,16?;;;/m1101.../s1
InChIKeyRAIRTCPDIBZNNU-VJTVROGESA-N
XLogP18.85
TPSA165.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.81
LogP ≤ 518.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[6-[2-[6-(6-Hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
CID 20633568
7-[(2S)-2-[3-hydroxy-4-(4-methylphenyl)sulfanylbutyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 141945836
(5R)-5-(2-hydroxyheptan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxyheptan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-(2-hydroxyundecan-2-yl)-2-methylcyclohex-2-en-1-one;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 157795533
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one
CID 158143622
(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(oxiran-2-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one
CID 158364416
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-(1-hydroxy-2-methylheptan-2-yl)-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one
CID 158881586
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-(3-hydroxyoctan-3-yl)-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one
CID 159027878
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-(1-hydroxy-2-methylheptan-2-yl)-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 161498201
2-[(1R)-5-(2-hydroxyethyl)-4-methylcyclohex-3-en-1-yl]-2-methylheptan-1-ol;(5R)-5-(1-hydroxy-2-methylundecan-2-yl)-2-methylcyclohex-2-en-1-one;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 161533260
2-[(1R)-5-(2-hydroxyethyl)-4-methylcyclohex-3-en-1-yl]-2-methylheptan-1-ol;(5R)-5-(1-hydroxy-2-methylundecan-2-yl)-2-methylcyclohex-2-en-1-one;methane;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 161862331
S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate
CID 10804341
(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 10834052

Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate?
The IUPAC name of (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate (CID 158866218) is (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate.
What is the SMILES notation for (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate?
The canonical SMILES for (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate is C=C(C)[C@H]1CC(=O)C(C)=C(Sc2ccccc2)C1.CCCCCC(C)(CC)[C@@H]1CC=C(C)C(=O)C1.CCCCCC(C)(CC)[C@@H]1CC=C(C)C(CCO)C1.CCCCCCCCCC(C)(CC)[C@@H]1CC=C(C)C(=O)C1.O.O.O.
What is the InChIKey of (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate?
The InChIKey is RAIRTCPDIBZNNU-VJTVROGESA-N. The full InChI is InChI=1S/C20H36O.C18H34O.C16H18OS.C16H28O.3H2O/c1-5-7-8-9-10-11-12-15-20(4,6-2)18-14-13-17(3)19(21)16-18;1-5-7-8-12-18(4,6-2)17-10-9-15(3)16(14-17)11-13-19;1-11(2)13-9-15(17)12(3)16(10-13)18-14-7-5-4-6-8-14;1-5-7-8-11-16(4,6-2)14-10-9-13(3)15(17)12-14;;;/h13,18H,5-12,14-16H2,1-4H3;9,16-17,19H,5-8,10-14H2,1-4H3;4-8,13H,1,9-10H2,2-3H3;9,14H,5-8,10-12H2,1-4H3;3*1H2/t18-,20?;16?,17-,18?;13-;14-,16?;;;/m1101.../s1.
What are the key properties of (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate?
(5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate has a molecular weight of 1107.81 g/mol, XLogP of 18.85, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-5-(3-methyldodecan-3-yl)cyclohex-2-en-1-one;(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-one;2-[(5R)-2-methyl-5-(3-methyloctan-3-yl)cyclohex-2-en-1-yl]ethanol;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trihydrate is sourced from PubChem (CID 158866218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).