9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one

C20H34O4 — CID 13367194

About 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one

9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one (PubChem CID 13367194) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one.

Molecular Properties

• Compound Name: 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one
• PubChem CID: 13367194
• Molecular Formula: C20H34O4
• Molecular Weight: 338.49 g/mol
• Exact Mass: 338.25
• IUPAC Name: 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one
• SMILES: CC(C)=CCC(=O)C(C)CCC[C@]1(C)OC[C@]2(CCO)CC[C@H]1O2
• InChI: InChI=1S/C20H34O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16,18,21H,5-6,8-14H2,1-4H3/t16?,18-,19+,20-/m1/s1
• InChIKey: RYPGWIHJWQTGNZ-ZNBHLAFESA-N
• XLogP: 3.81
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.49
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one?

The IUPAC name of 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one (CID 13367194) is 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one.

What is the SMILES notation for 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one?

The canonical SMILES for 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one is CC(C)=CCC(=O)C(C)CCC[C@]1(C)OC[C@]2(CCO)CC[C@H]1O2.

What is the InChIKey of 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one?

The InChIKey is RYPGWIHJWQTGNZ-ZNBHLAFESA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16,18,21H,5-6,8-14H2,1-4H3/t16?,18-,19+,20-/m1/s1.

What are the key properties of 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one?

9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one has a molecular weight of 338.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one is sourced from PubChem (CID 13367194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).