(5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C25H40O3Si — CID 11418629

IUPAC(5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC[C@@]1(C(C)=O)C(=O)C(C)=CC[C@@H]1C(=C)C
InChIInChI=1S/C25H40O3Si/c1-17(2)22-15-14-19(4)23(27)25(22,21(6)26)16-12-13-18(3)20(5)28-29(10,11)24(7,8)9/h13-14,22H,1,5,12,15-16H2,2-4,6-11H3/b18-13+/t22-,25+/m1/s1
InChIKeyPMAHTDQGSOZELB-ZKZOWUIZSA-N
MW416.68 g/mol
LogP6.94
Rot. Bonds8

About (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 11418629) has the molecular formula C25H40O3Si and a molecular weight of 416.68 g/mol. Its IUPAC name is (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID11418629
Molecular FormulaC25H40O3Si
Molecular Weight416.68 g/mol
Exact Mass416.27
IUPAC Name(5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC[C@@]1(C(C)=O)C(=O)C(C)=CC[C@@H]1C(=C)C
InChIInChI=1S/C25H40O3Si/c1-17(2)22-15-14-19(4)23(27)25(22,21(6)26)16-12-13-18(3)20(5)28-29(10,11)24(7,8)9/h13-14,22H,1,5,12,15-16H2,2-4,6-11H3/b18-13+/t22-,25+/m1/s1
InChIKeyPMAHTDQGSOZELB-ZKZOWUIZSA-N
XLogP6.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one with MolForge

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Related Compounds

(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one
CID 23726369
(4S,5R)-3-ethenyl-4,5-dimethyl-4-[(Z)-4-trimethylsilylbut-2-enyl]cyclohex-2-en-1-one
CID 101605572
2,2,5-Trimethyl-6-trimethylsilylmethylenecyclohex-4-ene-1,3-dione
CID 5376309
(5R,6R)-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11101172
3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 14730424
(4S,5R)-3-ethenyl-4,5-dimethyl-5-[(Z)-4-trimethylsilylbut-2-enyl]cyclohex-2-en-1-one
CID 101604919

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 11418629) is (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC[C@@]1(C(C)=O)C(=O)C(C)=CC[C@@H]1C(=C)C.
What is the InChIKey of (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is PMAHTDQGSOZELB-ZKZOWUIZSA-N. The full InChI is InChI=1S/C25H40O3Si/c1-17(2)22-15-14-19(4)23(27)25(22,21(6)26)16-12-13-18(3)20(5)28-29(10,11)24(7,8)9/h13-14,22H,1,5,12,15-16H2,2-4,6-11H3/b18-13+/t22-,25+/m1/s1.
What are the key properties of (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 416.68 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 11418629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).