trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C29H33NO5 — CID 54006580

About trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54006580) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 54006580
• Molecular Formula: C29H33NO5
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.24
• IUPAC Name: trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCCCCCOC(=O)C=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C29H33NO5/c1-4-5-6-10-18-33-26(31)17-16-24-27(29(24,2)3)28(32)35-25(20-30)21-12-11-15-23(19-21)34-22-13-8-7-9-14-22/h7-9,11-17,19,24-25,27H,4-6,10,18H2,1-3H3/t24-,25+,27-/m0/s1
• InChIKey: KPHJIMILVSVGJP-WEWMWRJBSA-N
• XLogP: 6.54
• TPSA: 85.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54006580) is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCCCCCOC(=O)C=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C.

What is the InChIKey of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is KPHJIMILVSVGJP-WEWMWRJBSA-N. The full InChI is InChI=1S/C29H33NO5/c1-4-5-6-10-18-33-26(31)17-16-24-27(29(24,2)3)28(32)35-25(20-30)21-12-11-15-23(19-21)34-22-13-8-7-9-14-22/h7-9,11-17,19,24-25,27H,4-6,10,18H2,1-3H3/t24-,25+,27-/m0/s1.

What are the key properties of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54006580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).