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

C30H46F3NO7 — CID 67805048

IUPAC[(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCC/C=C/[C@@H]1OCC(OCc2ccc(C(C)(C)C)cc2)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C28H45NO5.C2HF3O2/c1-6-7-8-9-10-11-12-13-23-27(34-25(30)18-29)26(31-5)24(20-33-23)32-19-21-14-16-22(17-15-21)28(2,3)4;3-2(4,5)1(6)7/h12-17,23-24,26-27H,6-11,18-20,29H2,1-5H3;(H,6,7)/b13-12+;/t23-,24?,26-,27+;/m0./s1
InChIKeyQSTVKRMWKPLSLY-RKKIQULBSA-N
MW589.69 g/mol
LogP5.70
Rot. Bonds13

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

[(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 67805048) has the molecular formula C30H46F3NO7 and a molecular weight of 589.69 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID67805048
Molecular FormulaC30H46F3NO7
Molecular Weight589.69 g/mol
Exact Mass589.32
IUPAC Name[(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCC/C=C/[C@@H]1OCC(OCc2ccc(C(C)(C)C)cc2)[C@H](OC)[C@@H]1OC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C28H45NO5.C2HF3O2/c1-6-7-8-9-10-11-12-13-23-27(34-25(30)18-29)26(31-5)24(20-33-23)32-19-21-14-16-22(17-15-21)28(2,3)4;3-2(4,5)1(6)7/h12-17,23-24,26-27H,6-11,18-20,29H2,1-5H3;(H,6,7)/b13-12+;/t23-,24?,26-,27+;/m0./s1
InChIKeyQSTVKRMWKPLSLY-RKKIQULBSA-N
XLogP5.70
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 67805048) is [(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is CCCCCCC/C=C/[C@@H]1OCC(OCc2ccc(C(C)(C)C)cc2)[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-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is QSTVKRMWKPLSLY-RKKIQULBSA-N. The full InChI is InChI=1S/C28H45NO5.C2HF3O2/c1-6-7-8-9-10-11-12-13-23-27(34-25(30)18-29)26(31-5)24(20-33-23)32-19-21-14-16-22(17-15-21)28(2,3)4;3-2(4,5)1(6)7/h12-17,23-24,26-27H,6-11,18-20,29H2,1-5H3;(H,6,7)/b13-12+;/t23-,24?,26-,27+;/m0./s1.
What are the key properties of [(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4S,5R)-5-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 589.69 g/mol, XLogP of 5.70, 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-[(4-tert-butylphenyl)methoxy]-4-methoxy-2-[(E)-non-1-enyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67805048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).