(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde

C26H31ClN2O7 — CID 143836036

About (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde

(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde (PubChem CID 143836036) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde.

Molecular Properties

• Compound Name: (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde
• PubChem CID: 143836036
• Molecular Formula: C26H31ClN2O7
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.18
• IUPAC Name: (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde
• SMILES: CC1CN(C(=O)CO/N=C2\C=C\CC/C=C/CCOC(=O)c3c(C=O)cc(O)c(Cl)c3C2)CC(C)O1
• InChI: InChI=1S/C26H31ClN2O7/c1-17-13-29(14-18(2)36-17)23(32)16-35-28-20-9-7-5-3-4-6-8-10-34-26(33)24-19(15-30)11-22(31)25(27)21(24)12-20/h4,6-7,9,11,15,17-18,31H,3,5,8,10,12-14,16H2,1-2H3/b6-4+,9-7+,28-20+
• InChIKey: UNSOXUMKGRBCNU-VUAXQNEXSA-N
• XLogP: 3.86
• TPSA: 114.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde?

The IUPAC name of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde (CID 143836036) is (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde.

What is the SMILES notation for (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde?

The canonical SMILES for (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde is CC1CN(C(=O)CO/N=C2\C=C\CC/C=C/CCOC(=O)c3c(C=O)cc(O)c(Cl)c3C2)CC(C)O1.

What is the InChIKey of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde?

The InChIKey is UNSOXUMKGRBCNU-VUAXQNEXSA-N. The full InChI is InChI=1S/C26H31ClN2O7/c1-17-13-29(14-18(2)36-17)23(32)16-35-28-20-9-7-5-3-4-6-8-10-34-26(33)24-19(15-30)11-22(31)25(27)21(24)12-20/h4,6-7,9,11,15,17-18,31H,3,5,8,10,12-14,16H2,1-2H3/b6-4+,9-7+,28-20+.

What are the key properties of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde?

(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde has a molecular weight of 518.99 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde is sourced from PubChem (CID 143836036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).