(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione

C18H16N2O4 — CID 88671759

IUPAC(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)ON2Cc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-17-15-16(18(22)23-17)20(12-14-9-5-2-6-10-14)24-19(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+
InChIKeyJRXYYJWLRGLCTL-IYBDPMFKSA-N
MW324.34 g/mol
LogP1.67
Rot. Bonds4

About (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione

(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione (PubChem CID 88671759) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione
PubChem CID88671759
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)ON2Cc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-17-15-16(18(22)23-17)20(12-14-9-5-2-6-10-14)24-19(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+
InChIKeyJRXYYJWLRGLCTL-IYBDPMFKSA-N
XLogP1.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(3R)-2-benzyl-3-methyl-1,2-oxazolidin-5-one
CID 13358936
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(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
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5-benzyl-4-methyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione
CID 83851212
3-benzyl-4-ethyl-1,3-oxazolidine-2,5-dione
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CID 66805707
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CID 99173411
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione?
The IUPAC name of (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione (CID 88671759) is (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione is O=C1OC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)ON2Cc1ccccc1.
What is the InChIKey of (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione?
The InChIKey is JRXYYJWLRGLCTL-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-17-15-16(18(22)23-17)20(12-14-9-5-2-6-10-14)24-19(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+.
What are the key properties of (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione?
(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione has a molecular weight of 324.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione is sourced from PubChem (CID 88671759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).