[2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

C30H24N2O6S — CID 98360156

IUPAC[2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
SMILESO=C1[C@H]2[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H24N2O6S/c33-29-26-27(24-18-10-11-19-25(24)38-39(35,36)23-16-8-3-9-17-23)32(22-14-6-2-7-15-22)37-28(26)30(34)31(29)20-21-12-4-1-5-13-21/h1-19,26-28H,20H2/t26-,27+,28+/m0/s1
InChIKeyMMARDNUAGBVHGL-UPRLRBBYSA-N
MW540.60 g/mol
LogP4.50
Rot. Bonds7

About [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

[2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (PubChem CID 98360156) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
PubChem CID98360156
Molecular FormulaC30H24N2O6S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name[2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
SMILESO=C1[C@H]2[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H24N2O6S/c33-29-26-27(24-18-10-11-19-25(24)38-39(35,36)23-16-8-3-9-17-23)32(22-14-6-2-7-15-22)37-28(26)30(34)31(29)20-21-12-4-1-5-13-21/h1-19,26-28H,20H2/t26-,27+,28+/m0/s1
InChIKeyMMARDNUAGBVHGL-UPRLRBBYSA-N
XLogP4.50
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate with MolForge

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Related Compounds

[2-[(3R,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
CID 100819157
[4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
CID 124773852
[2-[(3S,3aS,6aR)-5-(3-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
CID 6562114
(3R,3aR,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707273
(3S,3aS,6aS)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913727
[2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
CID 2066992
5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5210517
(3R,3aS,6aR)-5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7731975
(3S,3aR,6aR)-5-benzyl-3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819754
(3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423122
(3R,3aR,6aR)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100868114
5-benzyl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4615837

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (CID 98360156) is [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is O=C1[C@H]2[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?
The InChIKey is MMARDNUAGBVHGL-UPRLRBBYSA-N. The full InChI is InChI=1S/C30H24N2O6S/c33-29-26-27(24-18-10-11-19-25(24)38-39(35,36)23-16-8-3-9-17-23)32(22-14-6-2-7-15-22)37-28(26)30(34)31(29)20-21-12-4-1-5-13-21/h1-19,26-28H,20H2/t26-,27+,28+/m0/s1.
What are the key properties of [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?
[2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate has a molecular weight of 540.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,3aS,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 98360156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).