[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C50H53F9N2O13 — CID 15834737

IUPAC[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N2[C@@H]1CCCCCC[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1OC(=O)N2CCCC[C@H]12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C50H53F9N2O13/c1-67-45(48(51,52)53,30-19-9-6-10-20-30)40(62)71-36(37-33-25-17-18-28-60(33)43(65)74-37)27-16-5-4-15-26-34-38(72-41(63)46(68-2,49(54,55)56)31-21-11-7-12-22-31)39(35-29-70-44(66)61(34)35)73-42(64)47(69-3,50(57,58)59)32-23-13-8-14-24-32/h6-14,19-24,33-39H,4-5,15-18,25-29H2,1-3H3/t33-,34-,35-,36+,37+,38-,39-,45-,46-,47-/m1/s1
InChIKeyKWFKTLOIVVODIF-DIHQXMRASA-N
MW1060.96 g/mol
LogP8.95
Rot. Bonds20

About [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 15834737) has the molecular formula C50H53F9N2O13 and a molecular weight of 1060.96 g/mol. Its IUPAC name is [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID15834737
Molecular FormulaC50H53F9N2O13
Molecular Weight1060.96 g/mol
Exact Mass1060.34
IUPAC Name[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N2[C@@H]1CCCCCC[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1OC(=O)N2CCCC[C@H]12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C50H53F9N2O13/c1-67-45(48(51,52)53,30-19-9-6-10-20-30)40(62)71-36(37-33-25-17-18-28-60(33)43(65)74-37)27-16-5-4-15-26-34-38(72-41(63)46(68-2,49(54,55)56)31-21-11-7-12-22-31)39(35-29-70-44(66)61(34)35)73-42(64)47(69-3,50(57,58)59)32-23-13-8-14-24-32/h6-14,19-24,33-39H,4-5,15-18,25-29H2,1-3H3/t33-,34-,35-,36+,37+,38-,39-,45-,46-,47-/m1/s1
InChIKeyKWFKTLOIVVODIF-DIHQXMRASA-N
XLogP8.95
TPSA165.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.96
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-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 [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 15834737) is [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N2[C@@H]1CCCCCC[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1OC(=O)N2CCCC[C@H]12)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is KWFKTLOIVVODIF-DIHQXMRASA-N. The full InChI is InChI=1S/C50H53F9N2O13/c1-67-45(48(51,52)53,30-19-9-6-10-20-30)40(62)71-36(37-33-25-17-18-28-60(33)43(65)74-37)27-16-5-4-15-26-34-38(72-41(63)46(68-2,49(54,55)56)31-21-11-7-12-22-31)39(35-29-70-44(66)61(34)35)73-42(64)47(69-3,50(57,58)59)32-23-13-8-14-24-32/h6-14,19-24,33-39H,4-5,15-18,25-29H2,1-3H3/t33-,34-,35-,36+,37+,38-,39-,45-,46-,47-/m1/s1.
What are the key properties of [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1060.96 g/mol, XLogP of 8.95, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 15834737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).