[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C27H40N2O7 — CID 144618428

About [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 144618428) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 144618428
• Molecular Formula: C27H40N2O7
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.28
• IUPAC Name: [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2CC3(CO3)C[C@@H](CN=O)O2)OC1C
• InChI: InChI=1S/C27H40N2O7/c1-17(6-9-22-13-27(16-33-27)14-23(36-22)15-28-32)7-10-25-18(2)12-24(20(4)35-25)29-26(31)11-8-19(3)34-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)/b9-6+,11-8-,17-7+/t18?,19?,20?,22?,23-,24?,25?,27?/m0/s1
• InChIKey: VXLOMSYGCWRILJ-KIDJYQFQSA-N
• XLogP: 3.77
• TPSA: 115.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 144618428) is [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2CC3(CO3)C[C@@H](CN=O)O2)OC1C.

What is the InChIKey of [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is VXLOMSYGCWRILJ-KIDJYQFQSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-17(6-9-22-13-27(16-33-27)14-23(36-22)15-28-32)7-10-25-18(2)12-24(20(4)35-25)29-26(31)11-8-19(3)34-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)/b9-6+,11-8-,17-7+/t18?,19?,20?,22?,23-,24?,25?,27?/m0/s1.

What are the key properties of [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 504.62 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 144618428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).