(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H18N2O7 — CID 666976

IUPAC(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC
InChIInChI=1S/C21H18N2O7/c1-26-14-5-3-4-12(18(14)27-2)17-16-19(30-22-17)21(25)23(20(16)24)11-6-7-13-15(10-11)29-9-8-28-13/h3-7,10,16,19H,8-9H2,1-2H3/t16-,19+/m1/s1
InChIKeySHOCKRJNZFYLNQ-APWZRJJASA-N
MW410.38 g/mol
LogP1.77
Rot. Bonds4

About (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 666976) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID666976
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC
InChIInChI=1S/C21H18N2O7/c1-26-14-5-3-4-12(18(14)27-2)17-16-19(30-22-17)21(25)23(20(16)24)11-6-7-13-15(10-11)29-9-8-28-13/h3-7,10,16,19H,8-9H2,1-2H3/t16-,19+/m1/s1
InChIKeySHOCKRJNZFYLNQ-APWZRJJASA-N
XLogP1.77
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 666976) is (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC.
What is the InChIKey of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is SHOCKRJNZFYLNQ-APWZRJJASA-N. The full InChI is InChI=1S/C21H18N2O7/c1-26-14-5-3-4-12(18(14)27-2)17-16-19(30-22-17)21(25)23(20(16)24)11-6-7-13-15(10-11)29-9-8-28-13/h3-7,10,16,19H,8-9H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 410.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 666976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).