[(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C32H42F3NO8 — CID 42640474

IUPAC[(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H42F3NO8/c1-4-5-6-7-8-9-10-11-15-18-22(37)36-21-19-30(40)27(38)23(25(41-2)26-28(30)43-26)24(21)44-29(39)31(42-3,32(33,34)35)20-16-13-12-14-17-20/h12-18,21,23-26,28,40H,4-11,19H2,1-3H3,(H,36,37)/b18-15+/t21-,23-,24-,25-,26-,28-,30+,31+/m0/s1
InChIKeyNYWCANKFIZJTQW-PLFFHANUSA-N
MW625.68 g/mol
LogP4.30
Rot. Bonds15

About [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 42640474) has the molecular formula C32H42F3NO8 and a molecular weight of 625.68 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID42640474
Molecular FormulaC32H42F3NO8
Molecular Weight625.68 g/mol
Exact Mass625.29
IUPAC Name[(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H42F3NO8/c1-4-5-6-7-8-9-10-11-15-18-22(37)36-21-19-30(40)27(38)23(25(41-2)26-28(30)43-26)24(21)44-29(39)31(42-3,32(33,34)35)20-16-13-12-14-17-20/h12-18,21,23-26,28,40H,4-11,19H2,1-3H3,(H,36,37)/b18-15+/t21-,23-,24-,25-,26-,28-,30+,31+/m0/s1
InChIKeyNYWCANKFIZJTQW-PLFFHANUSA-N
XLogP4.30
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.68
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 42640474) is [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is NYWCANKFIZJTQW-PLFFHANUSA-N. The full InChI is InChI=1S/C32H42F3NO8/c1-4-5-6-7-8-9-10-11-15-18-22(37)36-21-19-30(40)27(38)23(25(41-2)26-28(30)43-26)24(21)44-29(39)31(42-3,32(33,34)35)20-16-13-12-14-17-20/h12-18,21,23-26,28,40H,4-11,19H2,1-3H3,(H,36,37)/b18-15+/t21-,23-,24-,25-,26-,28-,30+,31+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 625.68 g/mol, XLogP of 4.30, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 42640474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).