(2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide

C33H53NO6 — CID 10507081

About (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide

(2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide (PubChem CID 10507081) has the molecular formula C33H53NO6 and a molecular weight of 559.79 g/mol. Its IUPAC name is (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
• PubChem CID: 10507081
• Molecular Formula: C33H53NO6
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.39
• IUPAC Name: (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
• SMILES: CCCCCCCCCCOC1OC2(CC1NC(=O)/C=C/C(C)=C\C(C)CCCCCC)C1OC1C(=O)C1OC12
• InChI: InChI=1S/C33H53NO6/c1-5-7-9-11-12-13-14-16-20-37-32-25(22-33(40-32)30-28(38-30)27(36)29-31(33)39-29)34-26(35)19-18-24(4)21-23(3)17-15-10-8-6-2/h18-19,21,23,25,28-32H,5-17,20,22H2,1-4H3,(H,34,35)/b19-18+,24-21-
• InChIKey: BHHKCSFWPWUMJL-YTAMRPHZSA-N
• XLogP: 6.34
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?

The IUPAC name of (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide (CID 10507081) is (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide.

What is the SMILES notation for (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?

The canonical SMILES for (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide is CCCCCCCCCCOC1OC2(CC1NC(=O)/C=C/C(C)=C\C(C)CCCCCC)C1OC1C(=O)C1OC12.

What is the InChIKey of (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?

The InChIKey is BHHKCSFWPWUMJL-YTAMRPHZSA-N. The full InChI is InChI=1S/C33H53NO6/c1-5-7-9-11-12-13-14-16-20-37-32-25(22-33(40-32)30-28(38-30)27(36)29-31(33)39-29)34-26(35)19-18-24(4)21-23(3)17-15-10-8-6-2/h18-19,21,23,25,28-32H,5-17,20,22H2,1-4H3,(H,34,35)/b19-18+,24-21-.

What are the key properties of (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?

(2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide has a molecular weight of 559.79 g/mol, XLogP of 6.34, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide is sourced from PubChem (CID 10507081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).