(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one

C₃₆H₄₄O₄ — CID 139125497

About (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one

(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one (PubChem CID 139125497) has the molecular formula C₃₆H₄₄O₄ and a molecular weight of 540.74 g/mol. Its IUPAC name is (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one.

Molecular Properties

• Compound Name: (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
• PubChem CID: 139125497
• Molecular Formula: C₃₆H₄₄O₄
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.32
• IUPAC Name: (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
• SMILES: C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2.C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2
• InChI: InChI=1S/2C18H22O2/c2*1-3-10-17(15-8-5-4-6-9-15)13-14(2)16(19)18(17)11-7-12-20-18/h2*3-6,8-9,14H,1,7,10-13H2,2H3/t2*14-,17-,18+/m11/s1
• InChIKey: IIXAJHBXORPUQI-AQQHVGIFSA-N
• XLogP: 7.32
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
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 (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?

The IUPAC name of (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one (CID 139125497) is (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one.

What is the SMILES notation for (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?

The canonical SMILES for (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one is C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2.C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2.

What is the InChIKey of (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?

The InChIKey is IIXAJHBXORPUQI-AQQHVGIFSA-N. The full InChI is InChI=1S/2C18H22O2/c2*1-3-10-17(15-8-5-4-6-9-15)13-14(2)16(19)18(17)11-7-12-20-18/h2*3-6,8-9,14H,1,7,10-13H2,2H3/t2*14-,17-,18+/m11/s1.

What are the key properties of (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?

(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one has a molecular weight of 540.74 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 139125497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139125497 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.