[3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate

C26H29F2NO6 — CID 139478210

About [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate

[3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate (PubChem CID 139478210) has the molecular formula C26H29F2NO6 and a molecular weight of 489.52 g/mol. Its IUPAC name is [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate.

Molecular Properties

• Compound Name: [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
• PubChem CID: 139478210
• Molecular Formula: C26H29F2NO6
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.20
• IUPAC Name: [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
• SMILES: CC#Cc1cc(C)c(C2=C(OC(=O)OC)CC3(CCN(C(=O)COC(F)F)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C26H29F2NO6/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(30)13-26(14-20(23)35-25(32)33-4)7-9-29(10-8-26)21(31)15-34-24(27)28/h11-12,24H,7-10,13-15H2,1-4H3
• InChIKey: PSIDMGPSCUNZBJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

The IUPAC name of [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate (CID 139478210) is [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate.

What is the SMILES notation for [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

The canonical SMILES for [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate is CC#Cc1cc(C)c(C2=C(OC(=O)OC)CC3(CCN(C(=O)COC(F)F)CC3)CC2=O)c(C)c1.

What is the InChIKey of [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

The InChIKey is PSIDMGPSCUNZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO6/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(30)13-26(14-20(23)35-25(32)33-4)7-9-29(10-8-26)21(31)15-34-24(27)28/h11-12,24H,7-10,13-15H2,1-4H3.

What are the key properties of [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

[3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate has a molecular weight of 489.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate is sourced from PubChem (CID 139478210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).