[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

C28H44F3NO7 — CID 67674249

IUPAC[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@@H](OCCCc2ccccc2)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C26H43NO5.C2HF3O2/c1-3-4-5-6-7-8-12-17-22-26(32-24(28)19-27)25(29-2)23(20-31-22)30-18-13-16-21-14-10-9-11-15-21;3-2(4,5)1(6)7/h9-11,14-15,22-23,25-26H,3-8,12-13,16-20,27H2,1-2H3;(H,6,7)/t22-,23+,25-,26+;/m0./s1
InChIKeyDWZJPMZDKDPECQ-UMUMPONKSA-N
MW563.65 g/mol
LogP5.06
Rot. Bonds16

About [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 67674249) has the molecular formula C28H44F3NO7 and a molecular weight of 563.65 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID67674249
Molecular FormulaC28H44F3NO7
Molecular Weight563.65 g/mol
Exact Mass563.31
IUPAC Name[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@@H](OCCCc2ccccc2)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C26H43NO5.C2HF3O2/c1-3-4-5-6-7-8-12-17-22-26(32-24(28)19-27)25(29-2)23(20-31-22)30-18-13-16-21-14-10-9-11-15-21;3-2(4,5)1(6)7/h9-11,14-15,22-23,25-26H,3-8,12-13,16-20,27H2,1-2H3;(H,6,7)/t22-,23+,25-,26+;/m0./s1
InChIKeyDWZJPMZDKDPECQ-UMUMPONKSA-N
XLogP5.06
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 67674249) is [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is CCCCCCCCC[C@@H]1OC[C@@H](OCCCc2ccccc2)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is DWZJPMZDKDPECQ-UMUMPONKSA-N. The full InChI is InChI=1S/C26H43NO5.C2HF3O2/c1-3-4-5-6-7-8-12-17-22-26(32-24(28)19-27)25(29-2)23(20-31-22)30-18-13-16-21-14-10-9-11-15-21;3-2(4,5)1(6)7/h9-11,14-15,22-23,25-26H,3-8,12-13,16-20,27H2,1-2H3;(H,6,7)/t22-,23+,25-,26+;/m0./s1.
What are the key properties of [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 563.65 g/mol, XLogP of 5.06, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67674249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).