(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

C104H166O13S — CID 159027878

About (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

(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 (PubChem CID 159027878) has the molecular formula C104H166O13S and a molecular weight of 1656.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159027878
• Molecular Formula: C104H166O13S
• Molecular Weight: 1656.53 g/mol
• Exact Mass: 1655.20
• IUPAC Name: (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
• SMILES: CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)C1.CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC=C(C)C(=O)C1.CC1=CC[C@@H](C(C)(C)O)CC1=O.CC1=CC[C@@H](C(C)(C)O)C[C@@H]1O.CCC(CO)[C@@H]1CC=C(C)C(=O)C1.CCCC(CSc1ccccc1)[C@@H]1CC=C(C)C(=O)C1.CCCCCC(O)(CC)[C@@H]1CC=C(C)C(=O)C1
• InChI: InChI=1S/2C20H32O2.C18H24OS.C15H26O2.C11H18O2.C10H18O2.C10H16O2/c2*1-15(2)8-6-9-16(3)10-7-13-20(5,22)18-12-11-17(4)19(21)14-18;1-3-7-16(13-20-17-8-5-4-6-9-17)15-11-10-14(2)18(19)12-15;1-4-6-7-10-15(17,5-2)13-9-8-12(3)14(16)11-13;1-3-9(7-12)10-5-4-8(2)11(13)6-10;2*1-7-4-5-8(6-9(7)11)10(2,3)12/h2*8,10-11,18,22H,6-7,9,12-14H2,1-5H3;4-6,8-10,15-16H,3,7,11-13H2,1-2H3;8,13,17H,4-7,9-11H2,1-3H3;4,9-10,12H,3,5-7H2,1-2H3;4,8-9,11-12H,5-6H2,1-3H3;4,8,12H,5-6H2,1-3H3/b2*16-10+;;;;;/t18-,20+;18-,20-;15-,16?;13-,15?;9?,10-;8-,9+;8-/m1111111/s1
• InChIKey: JUMTVMVZERURKH-HOWBHNDQSA-N
• XLogP: 24.11
• TPSA: 244.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.53
LogP ≤ 5	24.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)C1.CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC=C(C)C(=O)C1.CC1=CC[C@@H](C(C)(C)O)CC1=O.CC1=CC[C@@H](C(C)(C)O)C[C@@H]1O.CCC(CO)[C@@H]1CC=C(C)C(=O)C1.CCCC(CSc1ccccc1)[C@@H]1CC=C(C)C(=O)C1.CCCCCC(O)(CC)[C@@H]1CC=C(C)C(=O)C1.

What is the InChIKey of (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?

The InChIKey is JUMTVMVZERURKH-HOWBHNDQSA-N. The full InChI is InChI=1S/2C20H32O2.C18H24OS.C15H26O2.C11H18O2.C10H18O2.C10H16O2/c2*1-15(2)8-6-9-16(3)10-7-13-20(5,22)18-12-11-17(4)19(21)14-18;1-3-7-16(13-20-17-8-5-4-6-9-17)15-11-10-14(2)18(19)12-15;1-4-6-7-10-15(17,5-2)13-9-8-12(3)14(16)11-13;1-3-9(7-12)10-5-4-8(2)11(13)6-10;2*1-7-4-5-8(6-9(7)11)10(2,3)12/h2*8,10-11,18,22H,6-7,9,12-14H2,1-5H3;4-6,8-10,15-16H,3,7,11-13H2,1-2H3;8,13,17H,4-7,9-11H2,1-3H3;4,9-10,12H,3,5-7H2,1-2H3;4,8-9,11-12H,5-6H2,1-3H3;4,8,12H,5-6H2,1-3H3/b2*16-10+;;;;;/t18-,20+;18-,20-;15-,16?;13-,15?;9?,10-;8-,9+;8-/m1111111/s1.

What are the key properties of (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?

(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 has a molecular weight of 1656.53 g/mol, XLogP of 24.11, 31 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159027878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).