(6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C31H35ClN2O6 — CID 58421974

About (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 58421974) has the molecular formula C31H35ClN2O6 and a molecular weight of 567.08 g/mol. Its IUPAC name is (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 58421974
• Molecular Formula: C31H35ClN2O6
• Molecular Weight: 567.08 g/mol
• Exact Mass: 566.22
• IUPAC Name: (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCC(Cc3ccccc3)CC2)Cc2c(Cl)c(O)cc(O)c21
• InChI: InChI=1S/C31H35ClN2O6/c32-30-25-19-24(12-8-3-1-2-4-9-17-39-31(38)29(25)26(35)20-27(30)36)33-40-21-28(37)34-15-13-23(14-16-34)18-22-10-6-5-7-11-22/h2,4-8,10-12,20,23,35-36H,1,3,9,13-19,21H2/b4-2+,12-8+,33-24-
• InChIKey: WFNHFHSQZWVUQA-OWLZZAHXSA-N
• XLogP: 5.60
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.08
LogP ≤ 5	5.60
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,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58421974) is (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCC(Cc3ccccc3)CC2)Cc2c(Cl)c(O)cc(O)c21.

What is the InChIKey of (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is WFNHFHSQZWVUQA-OWLZZAHXSA-N. The full InChI is InChI=1S/C31H35ClN2O6/c32-30-25-19-24(12-8-3-1-2-4-9-17-39-31(38)29(25)26(35)20-27(30)36)33-40-21-28(37)34-15-13-23(14-16-34)18-22-10-6-5-7-11-22/h2,4-8,10-12,20,23,35-36H,1,3,9,13-19,21H2/b4-2+,12-8+,33-24-.

What are the key properties of (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 567.08 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 58421974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).