(6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C25H32N2O6 — CID 149073200

About (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 149073200) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 149073200
• Molecular Formula: C25H32N2O6
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: CC1/C=C/CCOC(=O)c2c(O)cc(O)cc2CC(=NOCC(=O)N2CCCCC2)/C=C/C1
• InChI: InChI=1S/C25H32N2O6/c1-18-8-3-6-13-32-25(31)24-19(15-21(28)16-22(24)29)14-20(10-7-9-18)26-33-17-23(30)27-11-4-2-5-12-27/h3,7-8,10,15-16,18,28-29H,2,4-6,9,11-14,17H2,1H3/b8-3+,10-7+,26-20?
• InChIKey: QOJWFGJWWLSXEI-RMQNMESDSA-N
• XLogP: 3.72
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 149073200) is (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is CC1/C=C/CCOC(=O)c2c(O)cc(O)cc2CC(=NOCC(=O)N2CCCCC2)/C=C/C1.

What is the InChIKey of (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is QOJWFGJWWLSXEI-RMQNMESDSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-18-8-3-6-13-32-25(31)24-19(15-21(28)16-22(24)29)14-20(10-7-9-18)26-33-17-23(30)27-11-4-2-5-12-27/h3,7-8,10,15-16,18,28-29H,2,4-6,9,11-14,17H2,1H3/b8-3+,10-7+,26-20?.

What are the key properties of (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 456.54 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 149073200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).