(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

C25H22N2O5 — CID 27819754

IUPAC(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
SMILESCOc1cccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1O
InChIInChI=1S/C25H22N2O5/c1-31-19-14-8-13-18(22(19)28)21-20-23(32-27(21)17-11-6-3-7-12-17)25(30)26(24(20)29)15-16-9-4-2-5-10-16/h2-14,20-21,23,28H,15H2,1H3/t20-,21-,23-/m1/s1
InChIKeyCNCJVMCKYBVHRF-MQSCRBSSSA-N
MW430.46 g/mol
LogP3.45
Rot. Bonds5

About (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

(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 (PubChem CID 27819754) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27819754
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(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
SMILESCOc1cccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1O
InChIInChI=1S/C25H22N2O5/c1-31-19-14-8-13-18(22(19)28)21-20-23(32-27(21)17-11-6-3-7-12-17)25(30)26(24(20)29)15-16-9-4-2-5-10-16/h2-14,20-21,23,28H,15H2,1H3/t20-,21-,23-/m1/s1
InChIKeyCNCJVMCKYBVHRF-MQSCRBSSSA-N
XLogP3.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
(3S,3aR,6aR)-5-benzyl-3-(3-hydroxy-4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98183838
(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 57387837
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
[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
[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
(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360916
(3R,3aS,6aS)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578353
(3S,3aR,6aR)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7005801
(3R,3aR,6aS)-5-benzyl-3-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528411

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1O.
What is the InChIKey of (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?
The InChIKey is CNCJVMCKYBVHRF-MQSCRBSSSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-31-19-14-8-13-18(22(19)28)21-20-23(32-27(21)17-11-6-3-7-12-17)25(30)26(24(20)29)15-16-9-4-2-5-10-16/h2-14,20-21,23,28H,15H2,1H3/t20-,21-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27819754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).