(1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione

C20H25NO4 — CID 53343707

IUPAC(1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione
SMILESC=C[C@H]1CC[C@]23C(=C(C)C(=O)[C@]24OC(=O)C(C)=C4OC)CCCCN13
InChIInChI=1S/C20H25NO4/c1-5-14-9-10-19-15(8-6-7-11-21(14)19)12(2)16(22)20(19)17(24-4)13(3)18(23)25-20/h5,14H,1,6-11H2,2-4H3/t14-,19-,20+/m0/s1
InChIKeyZDXZXMDBICSWQK-PNHOKKKMSA-N
MW343.42 g/mol
LogP2.67
Rot. Bonds2

About (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione

(1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione (PubChem CID 53343707) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione.

Molecular Properties

Compound Name(1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione
PubChem CID53343707
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione
SMILESC=C[C@H]1CC[C@]23C(=C(C)C(=O)[C@]24OC(=O)C(C)=C4OC)CCCCN13
InChIInChI=1S/C20H25NO4/c1-5-14-9-10-19-15(8-6-7-11-21(14)19)12(2)16(22)20(19)17(24-4)13(3)18(23)25-20/h5,14H,1,6-11H2,2-4H3/t14-,19-,20+/m0/s1
InChIKeyZDXZXMDBICSWQK-PNHOKKKMSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione?
The IUPAC name of (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione (CID 53343707) is (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione.
What is the SMILES notation for (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione?
The canonical SMILES for (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione is C=C[C@H]1CC[C@]23C(=C(C)C(=O)[C@]24OC(=O)C(C)=C4OC)CCCCN13.
What is the InChIKey of (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione?
The InChIKey is ZDXZXMDBICSWQK-PNHOKKKMSA-N. The full InChI is InChI=1S/C20H25NO4/c1-5-14-9-10-19-15(8-6-7-11-21(14)19)12(2)16(22)20(19)17(24-4)13(3)18(23)25-20/h5,14H,1,6-11H2,2-4H3/t14-,19-,20+/m0/s1.
What are the key properties of (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione?
(1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione has a molecular weight of 343.42 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,13S)-4-ethenyl-4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione is sourced from PubChem (CID 53343707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).