(1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one

C15H22O3 — CID 162951665

About (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one

(1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one (PubChem CID 162951665) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one.

Molecular Properties

• Compound Name: (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one
• PubChem CID: 162951665
• Molecular Formula: C15H22O3
• Molecular Weight: 250.34 g/mol
• Exact Mass: 250.16
• IUPAC Name: (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one
• SMILES: C[C@H]1CCC[C@@H]2C[C@]3(C[C@@]21C)C(=O)O[C@H]1O[C@]13C
• InChI: InChI=1S/C15H22O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-,13+,14+,15-/m0/s1
• InChIKey: ZWAZKYCZTVFNCI-UBRACPCVSA-N
• XLogP: 2.88
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.34
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one?

The IUPAC name of (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one (CID 162951665) is (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one.

What is the SMILES notation for (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one?

The canonical SMILES for (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one is C[C@H]1CCC[C@@H]2C[C@]3(C[C@@]21C)C(=O)O[C@H]1O[C@]13C.

What is the InChIKey of (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one?

The InChIKey is ZWAZKYCZTVFNCI-UBRACPCVSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-,13+,14+,15-/m0/s1.

What are the key properties of (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one?

(1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one is sourced from PubChem (CID 162951665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).