[(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate

C28H42N2O7 — CID 144642320

About [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate

[(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate (PubChem CID 144642320) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate
• PubChem CID: 144642320
• Molecular Formula: C28H42N2O7
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.30
• IUPAC Name: [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate
• SMILES: CCN(CC)C(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(\C)C=C=C2C[C@]3(CO3)CC(C)(C)O2)OC1
• InChI: InChI=1S/C28H42N2O7/c1-7-30(8-2)26(32)36-21(4)11-13-24(31)29-22-16-33-25(34-17-22)14-10-20(3)9-12-23-15-28(19-35-28)18-27(5,6)37-23/h9-11,13,21-22,25H,7-8,14-19H2,1-6H3,(H,29,31)/b13-11-,20-10+/t12?,21-,22?,25?,28+/m0/s1
• InChIKey: XGAALDCUAUYAHX-NREVVNGTSA-N
• XLogP: 4.00
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
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 [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate?

The IUPAC name of [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate (CID 144642320) is [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate.

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

The canonical SMILES for [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate is CCN(CC)C(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(\C)C=C=C2C[C@]3(CO3)CC(C)(C)O2)OC1.

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

The InChIKey is XGAALDCUAUYAHX-NREVVNGTSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-7-30(8-2)26(32)36-21(4)11-13-24(31)29-22-16-33-25(34-17-22)14-10-20(3)9-12-23-15-28(19-35-28)18-27(5,6)37-23/h9-11,13,21-22,25H,7-8,14-19H2,1-6H3,(H,29,31)/b13-11-,20-10+/t12?,21-,22?,25?,28+/m0/s1.

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

[(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate has a molecular weight of 518.65 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate is sourced from PubChem (CID 144642320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).