(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one

C28H36ClIO5Si — CID 23631496

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one (PubChem CID 23631496) has the molecular formula C28H36ClIO5Si and a molecular weight of 643.03 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one
• PubChem CID: 23631496
• Molecular Formula: C28H36ClIO5Si
• Molecular Weight: 643.03 g/mol
• Exact Mass: 642.11
• IUPAC Name: (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one
• SMILES: COc1c(OCc2ccccc2)cc(I)c(C[C@H](Cl)C2=CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)c1OC
• InChI: InChI=1S/C28H36ClIO5Si/c1-28(2,3)36(6,7)35-24-14-19(31)13-20(24)22(29)15-21-23(30)16-25(27(33-5)26(21)32-4)34-17-18-11-9-8-10-12-18/h8-13,16,22,24H,14-15,17H2,1-7H3/t22-,24-/m0/s1
• InChIKey: GIOPMLJZHJVOON-UPVQGACJSA-N
• XLogP: 7.33
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.03
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one?

The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one (CID 23631496) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one.

What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one?

The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one is COc1c(OCc2ccccc2)cc(I)c(C[C@H](Cl)C2=CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)c1OC.

What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one?

The InChIKey is GIOPMLJZHJVOON-UPVQGACJSA-N. The full InChI is InChI=1S/C28H36ClIO5Si/c1-28(2,3)36(6,7)35-24-14-19(31)13-20(24)22(29)15-21-23(30)16-25(27(33-5)26(21)32-4)34-17-18-11-9-8-10-12-18/h8-13,16,22,24H,14-15,17H2,1-7H3/t22-,24-/m0/s1.

What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one?

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one has a molecular weight of 643.03 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-chloro-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 23631496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).