trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C26H30O4S — CID 57018271

About trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57018271) has the molecular formula C26H30O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 57018271
• Molecular Formula: C26H30O4S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.19
• IUPAC Name: trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC(C)(C)SC(=O)C=C[C@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C26H30O4S/c1-25(2,3)31-22(27)15-14-21-23(26(21,4)5)24(28)29-17-18-10-9-13-20(16-18)30-19-11-7-6-8-12-19/h6-16,21,23H,17H2,1-5H3/t21-,23-/m0/s1
• InChIKey: GKZNBYXKAITDMX-GMAHTHKFSA-N
• XLogP: 6.41
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 57018271) is trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)SC(=O)C=C[C@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C.

What is the InChIKey of trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is GKZNBYXKAITDMX-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H30O4S/c1-25(2,3)31-22(27)15-14-21-23(26(21,4)5)24(28)29-17-18-10-9-13-20(16-18)30-19-11-7-6-8-12-19/h6-16,21,23H,17H2,1-5H3/t21-,23-/m0/s1.

What are the key properties of trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57018271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).