[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate

C26H26F5NO7 — CID 164620533

IUPAC[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@]3(CC(c4c(F)c(F)c(F)c(F)c4F)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H26F5NO7/c1-10(6-5-7-36-12(3)33)16-11(2)8-15-18(24(16)37-13(4)34)26(25(35)38-15)9-14(32-39-26)17-19(27)21(29)23(31)22(30)20(17)28/h10,15,18,24H,5-9H2,1-4H3/t10-,15+,18+,24+,26-/m0/s1
InChIKeyOMAJDLOOPUNLNB-ILBSIKTGSA-N
MW559.48 g/mol
LogP4.42
Rot. Bonds7

About [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate

[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (PubChem CID 164620533) has the molecular formula C26H26F5NO7 and a molecular weight of 559.48 g/mol. Its IUPAC name is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
PubChem CID164620533
Molecular FormulaC26H26F5NO7
Molecular Weight559.48 g/mol
Exact Mass559.16
IUPAC Name[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@]3(CC(c4c(F)c(F)c(F)c(F)c4F)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H26F5NO7/c1-10(6-5-7-36-12(3)33)16-11(2)8-15-18(24(16)37-13(4)34)26(25(35)38-15)9-14(32-39-26)17-19(27)21(29)23(31)22(30)20(17)28/h10,15,18,24H,5-9H2,1-4H3/t10-,15+,18+,24+,26-/m0/s1
InChIKeyOMAJDLOOPUNLNB-ILBSIKTGSA-N
XLogP4.42
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (CID 164620533) is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate is CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@]3(CC(c4c(F)c(F)c(F)c(F)c4F)=NO3)[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The InChIKey is OMAJDLOOPUNLNB-ILBSIKTGSA-N. The full InChI is InChI=1S/C26H26F5NO7/c1-10(6-5-7-36-12(3)33)16-11(2)8-15-18(24(16)37-13(4)34)26(25(35)38-15)9-14(32-39-26)17-19(27)21(29)23(31)22(30)20(17)28/h10,15,18,24H,5-9H2,1-4H3/t10-,15+,18+,24+,26-/m0/s1.
What are the key properties of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate has a molecular weight of 559.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-(2,3,4,5,6-pentafluorophenyl)spiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate is sourced from PubChem (CID 164620533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).