[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

C26H38F3NO7 — CID 22856016

IUPAC[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCC/C=C/[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37NO5.C2HF3O2/c1-3-4-5-6-7-8-12-15-20-24(30-22(26)16-25)23(27-2)21(18-29-20)28-17-19-13-10-9-11-14-19;3-2(4,5)1(6)7/h9-15,20-21,23-24H,3-8,16-18,25H2,1-2H3;(H,6,7)/b15-12+;/t20-,21+,23-,24+;/m0./s1
InChIKeyFWGFVBMEUMXUFM-KPJOWBDPSA-N
MW533.58 g/mol
LogP4.41
Rot. Bonds13

About [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 22856016) has the molecular formula C26H38F3NO7 and a molecular weight of 533.58 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID22856016
Molecular FormulaC26H38F3NO7
Molecular Weight533.58 g/mol
Exact Mass533.26
IUPAC Name[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCC/C=C/[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37NO5.C2HF3O2/c1-3-4-5-6-7-8-12-15-20-24(30-22(26)16-25)23(27-2)21(18-29-20)28-17-19-13-10-9-11-14-19;3-2(4,5)1(6)7/h9-15,20-21,23-24H,3-8,16-18,25H2,1-2H3;(H,6,7)/b15-12+;/t20-,21+,23-,24+;/m0./s1
InChIKeyFWGFVBMEUMXUFM-KPJOWBDPSA-N
XLogP4.41
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 67805040
[(2S,3R,4S,5R)-5-ethoxy-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate
CID 67803869
[(2R,3R,4R,5S)-2-dec-1-enyl-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67879762
tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
CID 54753589
[(6S,7S,10S)-10-methyl-7-non-1-enyl-1,4,8-trioxaspiro[4.5]decan-6-yl] 2-aminoacetate
CID 67673523
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102410238
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 22856016) is [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is CCCCCCC/C=C/[C@@H]1OC[C@@H](OCc2ccccc2)[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-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is FWGFVBMEUMXUFM-KPJOWBDPSA-N. The full InChI is InChI=1S/C24H37NO5.C2HF3O2/c1-3-4-5-6-7-8-12-15-20-24(30-22(26)16-25)23(27-2)21(18-29-20)28-17-19-13-10-9-11-14-19;3-2(4,5)1(6)7/h9-15,20-21,23-24H,3-8,16-18,25H2,1-2H3;(H,6,7)/b15-12+;/t20-,21+,23-,24+;/m0./s1.
What are the key properties of [(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 533.58 g/mol, XLogP of 4.41, 13 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-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22856016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).