(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

C26H24N2O5 — CID 51528411

IUPAC(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
SMILESCCOc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O
InChIInChI=1S/C26H24N2O5/c1-2-32-21-15-18(13-14-20(21)29)23-22-24(33-28(23)19-11-7-4-8-12-19)26(31)27(25(22)30)16-17-9-5-3-6-10-17/h3-15,22-24,29H,2,16H2,1H3/t22-,23+,24+/m1/s1
InChIKeyOSVXOABBDNRLRR-SGNDLWITSA-N
MW444.49 g/mol
LogP3.84
Rot. Bonds6

About (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

(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 (PubChem CID 51528411) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51528411
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(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
SMILESCCOc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O
InChIInChI=1S/C26H24N2O5/c1-2-32-21-15-18(13-14-20(21)29)23-22-24(33-28(23)19-11-7-4-8-12-19)26(31)27(25(22)30)16-17-9-5-3-6-10-17/h3-15,22-24,29H,2,16H2,1H3/t22-,23+,24+/m1/s1
InChIKeyOSVXOABBDNRLRR-SGNDLWITSA-N
XLogP3.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aR)-5-benzyl-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27884363
(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
(3S,3aR,6aR)-5-benzyl-3-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27866489
5-benzyl-3-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3727214
(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11893086
(3S,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7273823
(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,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,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576162
(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
(3R,3aS,6aR)-5-benzyl-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481127

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O.
What is the InChIKey of (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?
The InChIKey is OSVXOABBDNRLRR-SGNDLWITSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-2-32-21-15-18(13-14-20(21)29)23-22-24(33-28(23)19-11-7-4-8-12-19)26(31)27(25(22)30)16-17-9-5-3-6-10-17/h3-15,22-24,29H,2,16H2,1H3/t22-,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51528411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).