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

C26H30BrNO7 — CID 164609910

IUPAC[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-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(c4ccccc4Br)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H30BrNO7/c1-14(8-7-11-32-16(3)29)22-15(2)12-21-23(24(22)33-17(4)30)26(25(31)34-21)13-20(28-35-26)18-9-5-6-10-19(18)27/h5-6,9-10,14,21,23-24H,7-8,11-13H2,1-4H3/t14-,21+,23+,24+,26-/m0/s1
InChIKeyFEQDSSQSTLXINU-RAQKNWTQSA-N
MW548.43 g/mol
LogP4.49
Rot. Bonds7

About [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-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'-(2-bromophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (PubChem CID 164609910) has the molecular formula C26H30BrNO7 and a molecular weight of 548.43 g/mol. Its IUPAC name is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-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'-(2-bromophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
PubChem CID164609910
Molecular FormulaC26H30BrNO7
Molecular Weight548.43 g/mol
Exact Mass547.12
IUPAC Name[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-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(c4ccccc4Br)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H30BrNO7/c1-14(8-7-11-32-16(3)29)22-15(2)12-21-23(24(22)33-17(4)30)26(25(31)34-21)13-20(28-35-26)18-9-5-6-10-19(18)27/h5-6,9-10,14,21,23-24H,7-8,11-13H2,1-4H3/t14-,21+,23+,24+,26-/m0/s1
InChIKeyFEQDSSQSTLXINU-RAQKNWTQSA-N
XLogP4.49
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.49
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'-(2-bromophenyl)-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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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-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'-(2-bromophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (CID 164609910) is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-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'-(2-bromophenyl)-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'-(2-bromophenyl)-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(c4ccccc4Br)=NO3)[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-6-methyl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The InChIKey is FEQDSSQSTLXINU-RAQKNWTQSA-N. The full InChI is InChI=1S/C26H30BrNO7/c1-14(8-7-11-32-16(3)29)22-15(2)12-21-23(24(22)33-17(4)30)26(25(31)34-21)13-20(28-35-26)18-9-5-6-10-19(18)27/h5-6,9-10,14,21,23-24H,7-8,11-13H2,1-4H3/t14-,21+,23+,24+,26-/m0/s1.
What are the key properties of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-3'-(2-bromophenyl)-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'-(2-bromophenyl)-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 548.43 g/mol, XLogP of 4.49, 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'-(2-bromophenyl)-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 164609910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).