[5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate

C28H43NO7 — CID 173063160

About [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate

[5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate (PubChem CID 173063160) has the molecular formula C28H43NO7 and a molecular weight of 505.65 g/mol. Its IUPAC name is [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 173063160
• Molecular Formula: C28H43NO7
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.30
• IUPAC Name: [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate
• SMILES: CC(C=C[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=CCC1OCC(NC(=O)C=CC(C)OC(=O)C(C)(C)C)CO1
• InChI: InChI=1S/C28H43NO7/c1-19(8-11-22-14-28(18-34-28)17-27(6,7)36-22)9-13-24-32-15-21(16-33-24)29-23(30)12-10-20(2)35-25(31)26(3,4)5/h8-12,20-22,24H,13-18H2,1-7H3,(H,29,30)/t20?,21?,22-,24?,28-/m1/s1
• InChIKey: GPKKDOHNMUZCJO-BGAOFFLLSA-N
• XLogP: 4.00
• TPSA: 95.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate (CID 173063160) is [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate is CC(C=C[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=CCC1OCC(NC(=O)C=CC(C)OC(=O)C(C)(C)C)CO1.

What is the InChIKey of [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate?

The InChIKey is GPKKDOHNMUZCJO-BGAOFFLLSA-N. The full InChI is InChI=1S/C28H43NO7/c1-19(8-11-22-14-28(18-34-28)17-27(6,7)36-22)9-13-24-32-15-21(16-33-24)29-23(30)12-10-20(2)35-25(31)26(3,4)5/h8-12,20-22,24H,13-18H2,1-7H3,(H,29,30)/t20?,21?,22-,24?,28-/m1/s1.

What are the key properties of [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate?

[5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate has a molecular weight of 505.65 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173063160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).