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

C26H36F5NO7 — CID 67805040

IUPAC[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCC=C[C@@H]1OC[C@@H](OCc2ccc(F)cc2F)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35F2NO5.C2HF3O2/c1-3-4-5-6-7-8-9-10-20-24(32-22(28)14-27)23(29-2)21(16-31-20)30-15-17-11-12-18(25)13-19(17)26;3-2(4,5)1(6)7/h9-13,20-21,23-24H,3-8,14-16,27H2,1-2H3;(H,6,7)/t20-,21+,23-,24+;/m0./s1
InChIKeyXIXZESDSGWFHKO-WCNQNOJMSA-N
MW569.56 g/mol
LogP4.68
Rot. Bonds13

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

[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 67805040) has the molecular formula C26H36F5NO7 and a molecular weight of 569.56 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID67805040
Molecular FormulaC26H36F5NO7
Molecular Weight569.56 g/mol
Exact Mass569.24
IUPAC Name[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCC=C[C@@H]1OC[C@@H](OCc2ccc(F)cc2F)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35F2NO5.C2HF3O2/c1-3-4-5-6-7-8-9-10-20-24(32-22(28)14-27)23(29-2)21(16-31-20)30-15-17-11-12-18(25)13-19(17)26;3-2(4,5)1(6)7/h9-13,20-21,23-24H,3-8,14-16,27H2,1-2H3;(H,6,7)/t20-,21+,23-,24+;/m0./s1
InChIKeyXIXZESDSGWFHKO-WCNQNOJMSA-N
XLogP4.68
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 54.68
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'}

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Related Compounds

[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 22856016
[(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
[(2S,3R,4S,5S)-2-[(E)-dec-1-enyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67673864
[(2S,3R,4S,5S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 67672039
(2S,3R,4R,5R)-5-butoxy-4-methoxy-2-non-1-enyloxan-3-amine
CID 67672410
[(6S,7S,10S)-10-methyl-7-non-1-enyl-1,4,8-trioxaspiro[4.5]decan-6-yl] 2-aminoacetate
CID 67673523
tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
CID 54753589
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-amine
CID 67672310
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-undec-1-enyloxan-3-amine
CID 67674235
[(2R,3S,4S)-4-methyl-6-[(Z)-non-1-enyl]-3-propoxyoxan-2-yl] 2-aminoacetate
CID 67672328
methyl (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolan-4-yl]pent-4-enoate
CID 10684309

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(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) is [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is CCCCCCCC=C[C@@H]1OC[C@@H](OCc2ccc(F)cc2F)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is XIXZESDSGWFHKO-WCNQNOJMSA-N. The full InChI is InChI=1S/C24H35F2NO5.C2HF3O2/c1-3-4-5-6-7-8-9-10-20-24(32-22(28)14-27)23(29-2)21(16-31-20)30-15-17-11-12-18(25)13-19(17)26;3-2(4,5)1(6)7/h9-13,20-21,23-24H,3-8,14-16,27H2,1-2H3;(H,6,7)/t20-,21+,23-,24+;/m0./s1.
What are the key properties of [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 569.56 g/mol, XLogP of 4.68, 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)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67805040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).