(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C19H22N2O4 — CID 123566254

IUPAC(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)n1ccnc1C)=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C19H22N2O4/c1-11-14-7-6-13(17(22)21-10-9-20-12(21)2)5-4-8-19(3)16(25-19)15(14)24-18(11)23/h5,9-10,14-16H,1,4,6-8H2,2-3H3/t14-,15-,16-,19+/m0/s1
InChIKeyYPYLGIXPPYMKFI-IUVQAAGXSA-N
MW342.40 g/mol
LogP2.59
Rot. Bonds1

About (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 123566254) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID123566254
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)n1ccnc1C)=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C19H22N2O4/c1-11-14-7-6-13(17(22)21-10-9-20-12(21)2)5-4-8-19(3)16(25-19)15(14)24-18(11)23/h5,9-10,14-16H,1,4,6-8H2,2-3H3/t14-,15-,16-,19+/m0/s1
InChIKeyYPYLGIXPPYMKFI-IUVQAAGXSA-N
XLogP2.59
TPSA73.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one 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,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 123566254) is (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)n1ccnc1C)=CCC[C@@]1(C)O[C@@H]21.
What is the InChIKey of (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is YPYLGIXPPYMKFI-IUVQAAGXSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-14-7-6-13(17(22)21-10-9-20-12(21)2)5-4-8-19(3)16(25-19)15(14)24-18(11)23/h5,9-10,14-16H,1,4,6-8H2,2-3H3/t14-,15-,16-,19+/m0/s1.
What are the key properties of (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 342.40 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 123566254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).