[(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C31H37F3O6 — CID 53355900

About [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 53355900) has the molecular formula C31H37F3O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 53355900
• Molecular Formula: C31H37F3O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@](C(=O)O[C@H](C[C@@H](C)CCCc1ccoc1)CC1(C)OC1CCc1ccoc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C31H37F3O6/c1-22(8-7-9-23-14-16-37-20-23)18-26(19-29(2)27(40-29)13-12-24-15-17-38-21-24)39-28(35)30(36-3,31(32,33)34)25-10-5-4-6-11-25/h4-6,10-11,14-17,20-22,26-27H,7-9,12-13,18-19H2,1-3H3/t22-,26+,27?,29?,30-/m0/s1
• InChIKey: PKNJYMUXALXRDN-CXQMRDDJSA-N
• XLogP: 7.42
• TPSA: 74.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 53355900) is [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H](C[C@@H](C)CCCc1ccoc1)CC1(C)OC1CCc1ccoc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is PKNJYMUXALXRDN-CXQMRDDJSA-N. The full InChI is InChI=1S/C31H37F3O6/c1-22(8-7-9-23-14-16-37-20-23)18-26(19-29(2)27(40-29)13-12-24-15-17-38-21-24)39-28(35)30(36-3,31(32,33)34)25-10-5-4-6-11-25/h4-6,10-11,14-17,20-22,26-27H,7-9,12-13,18-19H2,1-3H3/t22-,26+,27?,29?,30-/m0/s1.

What are the key properties of [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 562.63 g/mol, XLogP of 7.42, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 53355900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).