(4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one

C25H36O4Si — CID 50922805

About (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one

(4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one (PubChem CID 50922805) has the molecular formula C25H36O4Si and a molecular weight of 428.65 g/mol. Its IUPAC name is (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one
• PubChem CID: 50922805
• Molecular Formula: C25H36O4Si
• Molecular Weight: 428.65 g/mol
• Exact Mass: 428.24
• IUPAC Name: (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one
• SMILES: C=C=C(C)[C@]1(O)C[C@](OC)(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(=O)C(C)=C1C
• InChI: InChI=1S/C25H36O4Si/c1-11-17(2)24(27)16-25(28-8,22(26)18(3)19(24)4)20-12-14-21(15-13-20)29-30(9,10)23(5,6)7/h12-15,27H,1,16H2,2-10H3/t24-,25+/m1/s1
• InChIKey: SVIZZRQDKXLEIJ-RPBOFIJWSA-N
• XLogP: 5.68
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one?

The IUPAC name of (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one (CID 50922805) is (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one?

The canonical SMILES for (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one is C=C=C(C)[C@]1(O)C[C@](OC)(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(=O)C(C)=C1C.

What is the InChIKey of (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one?

The InChIKey is SVIZZRQDKXLEIJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H36O4Si/c1-11-17(2)24(27)16-25(28-8,22(26)18(3)19(24)4)20-12-14-21(15-13-20)29-30(9,10)23(5,6)7/h12-15,27H,1,16H2,2-10H3/t24-,25+/m1/s1.

What are the key properties of (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one?

(4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one has a molecular weight of 428.65 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-4-buta-2,3-dien-2-yl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxy-6-methoxy-2,3-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 50922805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).