(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

C21H22N2O5 — CID 7273823

IUPAC(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
SMILESCCCN1C(=O)[C@@H]2[C@@H](c3ccc(O)c(OC)c3)N(c3ccccc3)O[C@H]2C1=O
InChIInChI=1S/C21H22N2O5/c1-3-11-22-20(25)17-18(13-9-10-15(24)16(12-13)27-2)23(28-19(17)21(22)26)14-7-5-4-6-8-14/h4-10,12,17-19,24H,3,11H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyNYPLHDDUBFFRLX-GUDVDZBRSA-N
MW382.42 g/mol
LogP2.66
Rot. Bonds5

About (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

(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 (PubChem CID 7273823) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7273823
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(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
SMILESCCCN1C(=O)[C@@H]2[C@@H](c3ccc(O)c(OC)c3)N(c3ccccc3)O[C@H]2C1=O
InChIInChI=1S/C21H22N2O5/c1-3-11-22-20(25)17-18(13-9-10-15(24)16(12-13)27-2)23(28-19(17)21(22)26)14-7-5-4-6-8-14/h4-10,12,17-19,24H,3,11H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyNYPLHDDUBFFRLX-GUDVDZBRSA-N
XLogP2.66
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.66
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

(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
(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580596
(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
(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 13413300
(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,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580763
(3S,3aR,6aS)-5-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51577065
(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575336
(3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354533
(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578629
(3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347866
(3R,3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27764773

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1C(=O)[C@@H]2[C@@H](c3ccc(O)c(OC)c3)N(c3ccccc3)O[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is NYPLHDDUBFFRLX-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-11-22-20(25)17-18(13-9-10-15(24)16(12-13)27-2)23(28-19(17)21(22)26)14-7-5-4-6-8-14/h4-10,12,17-19,24H,3,11H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7273823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).