(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione

C16H20O5 — CID 169192261

About (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione

(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione (PubChem CID 169192261) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione.

Molecular Properties

• Compound Name: (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
• PubChem CID: 169192261
• Molecular Formula: C16H20O5
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13
• IUPAC Name: (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
• SMILES: C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC=C(COC)C(=O)C[C@@H]12
• InChI: InChI=1S/C16H20O5/c1-9-11-7-12(17)10(8-19-3)5-4-6-16(2)14(21-16)13(11)20-15(9)18/h5,11,13-14H,1,4,6-8H2,2-3H3/t11-,13-,14+,16+/m0/s1
• InChIKey: PWGYHAQBVDQZER-YYWXWVFPSA-N
• XLogP: 1.57
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.33
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?

The IUPAC name of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione (CID 169192261) is (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione.

What is the SMILES notation for (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?

The canonical SMILES for (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione is C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC=C(COC)C(=O)C[C@@H]12.

What is the InChIKey of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?

The InChIKey is PWGYHAQBVDQZER-YYWXWVFPSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-11-7-12(17)10(8-19-3)5-4-6-16(2)14(21-16)13(11)20-15(9)18/h5,11,13-14H,1,4,6-8H2,2-3H3/t11-,13-,14+,16+/m0/s1.

What are the key properties of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?

(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione has a molecular weight of 292.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione is sourced from PubChem (CID 169192261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).