(3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one

C17H22O3 — CID 101401362

About (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one

(3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one (PubChem CID 101401362) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one.

Molecular Properties

• Compound Name: (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one
• PubChem CID: 101401362
• Molecular Formula: C17H22O3
• Molecular Weight: 274.36 g/mol
• Exact Mass: 274.16
• IUPAC Name: (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one
• SMILES: C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@]34C[C@@H](C)O4)[C@@H]12
• InChI: InChI=1S/C17H22O3/c1-9-5-7-13-15(14-10(2)4-6-12(9)14)19-16(18)17(13)8-11(3)20-17/h11-15H,1-2,4-8H2,3H3/t11-,12+,13-,14+,15+,17-/m1/s1
• InChIKey: BBBCOILLJIFAEU-RURKYGKJSA-N
• XLogP: 3.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.36
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one?

The IUPAC name of (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one (CID 101401362) is (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one.

What is the SMILES notation for (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one?

The canonical SMILES for (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one is C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@]34C[C@@H](C)O4)[C@@H]12.

What is the InChIKey of (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one?

The InChIKey is BBBCOILLJIFAEU-RURKYGKJSA-N. The full InChI is InChI=1S/C17H22O3/c1-9-5-7-13-15(14-10(2)4-6-12(9)14)19-16(18)17(13)8-11(3)20-17/h11-15H,1-2,4-8H2,3H3/t11-,12+,13-,14+,15+,17-/m1/s1.

What are the key properties of (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one?

(3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one has a molecular weight of 274.36 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one is sourced from PubChem (CID 101401362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).