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

C26H30FNO7 — CID 164621983

IUPAC[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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(c4ccc(F)cc4)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H30FNO7/c1-14(6-5-11-32-16(3)29)22-15(2)12-21-23(24(22)33-17(4)30)26(25(31)34-21)13-20(28-35-26)18-7-9-19(27)10-8-18/h7-10,14,21,23-24H,5-6,11-13H2,1-4H3/t14-,21+,23+,24+,26-/m0/s1
InChIKeyYITYKVBDLYGHGK-RAQKNWTQSA-N
MW487.52 g/mol
LogP3.86
Rot. Bonds7

About [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (PubChem CID 164621983) has the molecular formula C26H30FNO7 and a molecular weight of 487.52 g/mol. Its IUPAC name is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
PubChem CID164621983
Molecular FormulaC26H30FNO7
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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(c4ccc(F)cc4)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H30FNO7/c1-14(6-5-11-32-16(3)29)22-15(2)12-21-23(24(22)33-17(4)30)26(25(31)34-21)13-20(28-35-26)18-7-9-19(27)10-8-18/h7-10,14,21,23-24H,5-6,11-13H2,1-4H3/t14-,21+,23+,24+,26-/m0/s1
InChIKeyYITYKVBDLYGHGK-RAQKNWTQSA-N
XLogP3.86
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.86
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': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

CID 73345807
CID 73345807
CID 73354875
CID 73354875
CID 10052573
CID 10052573
CID 73347291
CID 73347291
CID 73348805
CID 73348805
CID 164609910
CID 164609910
CID 164620533
CID 164620533
CID 164624254
CID 164624254
CID 164626799
CID 164626799
CID 25133584
CID 25133584
CID 139410697
CID 139410697
CID 142723643
CID 142723643

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (CID 164621983) is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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(c4ccc(F)cc4)=NO3)[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The InChIKey is YITYKVBDLYGHGK-RAQKNWTQSA-N. The full InChI is InChI=1S/C26H30FNO7/c1-14(6-5-11-32-16(3)29)22-15(2)12-21-23(24(22)33-17(4)30)26(25(31)34-21)13-20(28-35-26)18-7-9-19(27)10-8-18/h7-10,14,21,23-24H,5-6,11-13H2,1-4H3/t14-,21+,23+,24+,26-/m0/s1.
What are the key properties of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[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-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate has a molecular weight of 487.52 g/mol, XLogP of 3.86, 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-3'-(4-fluorophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate is sourced from PubChem (CID 164621983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).