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

C27H33NO5 — CID 139425504

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

[3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate (PubChem CID 139425504) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is [3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate
• PubChem CID: 139425504
• Molecular Formula: C27H33NO5
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.24
• IUPAC Name: [3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate
• SMILES: CC#Cc1cc(C)c(C2=C(OC(=O)OC(C)C)CC3(CCN(C(C)=O)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C27H33NO5/c1-7-8-21-13-18(4)24(19(5)14-21)25-22(30)15-27(9-11-28(12-10-27)20(6)29)16-23(25)33-26(31)32-17(2)3/h13-14,17H,9-12,15-16H2,1-6H3
• InChIKey: TZNYNANSOGSPOD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate (CID 139425504) is [3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate.

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

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

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

The InChIKey is TZNYNANSOGSPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-7-8-21-13-18(4)24(19(5)14-21)25-22(30)15-27(9-11-28(12-10-27)20(6)29)16-23(25)33-26(31)32-17(2)3/h13-14,17H,9-12,15-16H2,1-6H3.

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

[3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate has a molecular weight of 451.56 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate is sourced from PubChem (CID 139425504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).