(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

C17H19NO4 — CID 14706775

IUPAC(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESO=C1[C@H]2OC3(CCCCC3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14+
InChIKeyASXRXXJTXFVDJF-OKILXGFUSA-N
MW301.34 g/mol
LogP2.00
Rot. Bonds2

About (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (PubChem CID 14706775) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
PubChem CID14706775
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESO=C1[C@H]2OC3(CCCCC3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14+
InChIKeyASXRXXJTXFVDJF-OKILXGFUSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The IUPAC name of (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (CID 14706775) is (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is O=C1[C@H]2OC3(CCCCC3)O[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The InChIKey is ASXRXXJTXFVDJF-OKILXGFUSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14+.
What are the key properties of (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione has a molecular weight of 301.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is sourced from PubChem (CID 14706775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).