[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid

C30H46F3NO7 — CID 67672253

About [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid

[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 67672253) has the molecular formula C30H46F3NO7 and a molecular weight of 589.69 g/mol. Its IUPAC name is [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 67672253
• Molecular Formula: C30H46F3NO7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.32
• IUPAC Name: [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
• SMILES: C=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(C(C)(C)C)cc1)NCC(=O)O[C@@H]1CCCOC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H45NO5.C2HF3O2/c1-7-8-11-25(33-19-22-12-14-23(15-13-22)28(3,4)5)26(31-6)17-21(2)29-18-27(30)34-24-10-9-16-32-20-24;3-2(4,5)1(6)7/h12-15,24-26,29H,2,7-11,16-20H2,1,3-6H3;(H,6,7)/t24-,25-,26+;/m1./s1
• InChIKey: PUAIQGQHSWTERX-OGELVOGWSA-N
• XLogP: 5.92
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid (CID 67672253) is [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid is C=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(C(C)(C)C)cc1)NCC(=O)O[C@@H]1CCCOC1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is PUAIQGQHSWTERX-OGELVOGWSA-N. The full InChI is InChI=1S/C28H45NO5.C2HF3O2/c1-7-8-11-25(33-19-22-12-14-23(15-13-22)28(3,4)5)26(31-6)17-21(2)29-18-27(30)34-24-10-9-16-32-20-24;3-2(4,5)1(6)7/h12-15,24-26,29H,2,7-11,16-20H2,1,3-6H3;(H,6,7)/t24-,25-,26+;/m1./s1.

What are the key properties of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?

[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 589.69 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67672253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).