(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

C85H130O11S — CID 158364416

About (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

(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 (PubChem CID 158364416) has the molecular formula C85H130O11S and a molecular weight of 1360.03 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158364416
• Molecular Formula: C85H130O11S
• Molecular Weight: 1360.03 g/mol
• Exact Mass: 1358.93
• IUPAC Name: (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
• 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.CC1=CC[C@@H](C(C)CSc2ccccc2)CC1=O.CC1=CC[C@@H](C2CO2)CC1=O
• InChI: InChI=1S/2C20H32O2.C16H20OS.C10H18O2.C10H16O2.C9H12O2/c2*1-15(2)8-6-9-16(3)10-7-13-20(5,22)18-12-11-17(4)19(21)14-18;1-12-8-9-14(10-16(12)17)13(2)11-18-15-6-4-3-5-7-15;2*1-7-4-5-8(6-9(7)11)10(2,3)12;1-6-2-3-7(4-8(6)10)9-5-11-9/h2*8,10-11,18,22H,6-7,9,12-14H2,1-5H3;3-8,13-14H,9-11H2,1-2H3;4,8-9,11-12H,5-6H2,1-3H3;4,8,12H,5-6H2,1-3H3;2,7,9H,3-5H2,1H3/b2*16-10+;;;;/t18-,20+;18-,20-;13?,14-;8-,9+;8-;7-,9?/m111111/s1
• InChIKey: GTVVQNSBTSBGBR-RICKVIBNSA-N
• XLogP: 19.08
• TPSA: 199.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.03
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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.CC1=CC[C@@H](C(C)CSc2ccccc2)CC1=O.CC1=CC[C@@H](C2CO2)CC1=O.

What is the InChIKey of (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?

The InChIKey is GTVVQNSBTSBGBR-RICKVIBNSA-N. The full InChI is InChI=1S/2C20H32O2.C16H20OS.C10H18O2.C10H16O2.C9H12O2/c2*1-15(2)8-6-9-16(3)10-7-13-20(5,22)18-12-11-17(4)19(21)14-18;1-12-8-9-14(10-16(12)17)13(2)11-18-15-6-4-3-5-7-15;2*1-7-4-5-8(6-9(7)11)10(2,3)12;1-6-2-3-7(4-8(6)10)9-5-11-9/h2*8,10-11,18,22H,6-7,9,12-14H2,1-5H3;3-8,13-14H,9-11H2,1-2H3;4,8-9,11-12H,5-6H2,1-3H3;4,8,12H,5-6H2,1-3H3;2,7,9H,3-5H2,1H3/b2*16-10+;;;;/t18-,20+;18-,20-;13?,14-;8-,9+;8-;7-,9?/m111111/s1.

What are the key properties of (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?

(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 has a molecular weight of 1360.03 g/mol, XLogP of 19.08, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158364416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).