(1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C18H22O4 — CID 134901678

About (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 134901678) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

• Compound Name: (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
• PubChem CID: 134901678
• Molecular Formula: C18H22O4
• Molecular Weight: 302.37 g/mol
• Exact Mass: 302.15
• IUPAC Name: (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES: C=C(C#CC1=CC(=O)[C@@H]2O[C@@H]2C1(OC)OC)CCC=C(C)C
• InChI: InChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)16-17(22-16)18(14,20-4)21-5/h7,11,16-17H,3,6,8H2,1-2,4-5H3/t16-,17-/m0/s1
• InChIKey: SVIDTCBBGHQOAI-IRXDYDNUSA-N
• XLogP: 2.56
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.37
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The IUPAC name of (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 134901678) is (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

What is the SMILES notation for (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The canonical SMILES for (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=C(C#CC1=CC(=O)[C@@H]2O[C@@H]2C1(OC)OC)CCC=C(C)C.

What is the InChIKey of (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The InChIKey is SVIDTCBBGHQOAI-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)16-17(22-16)18(14,20-4)21-5/h7,11,16-17H,3,6,8H2,1-2,4-5H3/t16-,17-/m0/s1.

What are the key properties of (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?

(1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 134901678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).