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

C26H38F3NO7 — CID 67673484

IUPAC[(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=C(C[C@H](OC)[C@@H](CCCC)OCc1ccccc1)NCC(=O)O[C@@H]1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37NO5.C2HF3O2/c1-4-5-13-22(29-17-20-10-7-6-8-11-20)23(27-3)15-19(2)25-16-24(26)30-21-12-9-14-28-18-21;3-2(4,5)1(6)7/h6-8,10-11,21-23,25H,2,4-5,9,12-18H2,1,3H3;(H,6,7)/t21-,22-,23+;/m1./s1
InChIKeyUABRIAOFCGYVJJ-NGPGEVGDSA-N
MW533.58 g/mol
LogP4.63
Rot. Bonds14

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

[(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 67673484) has the molecular formula C26H38F3NO7 and a molecular weight of 533.58 g/mol. Its IUPAC name is [(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID67673484
Molecular FormulaC26H38F3NO7
Molecular Weight533.58 g/mol
Exact Mass533.26
IUPAC Name[(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=C(C[C@H](OC)[C@@H](CCCC)OCc1ccccc1)NCC(=O)O[C@@H]1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37NO5.C2HF3O2/c1-4-5-13-22(29-17-20-10-7-6-8-11-20)23(27-3)15-19(2)25-16-24(26)30-21-12-9-14-28-18-21;3-2(4,5)1(6)7/h6-8,10-11,21-23,25H,2,4-5,9,12-18H2,1,3H3;(H,6,7)/t21-,22-,23+;/m1./s1
InChIKeyUABRIAOFCGYVJJ-NGPGEVGDSA-N
XLogP4.63
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid (CID 67673484) is [(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid is C=C(C[C@H](OC)[C@@H](CCCC)OCc1ccccc1)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)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is UABRIAOFCGYVJJ-NGPGEVGDSA-N. The full InChI is InChI=1S/C24H37NO5.C2HF3O2/c1-4-5-13-22(29-17-20-10-7-6-8-11-20)23(27-3)15-19(2)25-16-24(26)30-21-12-9-14-28-18-21;3-2(4,5)1(6)7/h6-8,10-11,21-23,25H,2,4-5,9,12-18H2,1,3H3;(H,6,7)/t21-,22-,23+;/m1./s1.
What are the key properties of [(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
[(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 533.58 g/mol, XLogP of 4.63, 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)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67673484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).