methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate

C32H48N2O8 — CID 135627264

IUPACmethyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
SMILESCOC(=O)CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC(=O)OC
InChIInChI=1S/C32H48N2O8/c1-31(2)17-21(29(25(37)19-31)23(35)11-13-27(39)41-5)33-15-9-7-8-10-16-34-22-18-32(3,4)20-26(38)30(22)24(36)12-14-28(40)42-6/h35-36H,7-20H2,1-6H3/b29-23+,30-24+,33-21+,34-22+
InChIKeyWPSZUSOJXVFGOB-BSJFETEESA-N
MW588.74 g/mol
LogP5.74
Rot. Bonds13

About methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate

methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate (PubChem CID 135627264) has the molecular formula C32H48N2O8 and a molecular weight of 588.74 g/mol. Its IUPAC name is methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate.

Molecular Properties

Compound Namemethyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
PubChem CID135627264
Molecular FormulaC32H48N2O8
Molecular Weight588.74 g/mol
Exact Mass588.34
IUPAC Namemethyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
SMILESCOC(=O)CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC(=O)OC
InChIInChI=1S/C32H48N2O8/c1-31(2)17-21(29(25(37)19-31)23(35)11-13-27(39)41-5)33-15-9-7-8-10-16-34-22-18-32(3,4)20-26(38)30(22)24(36)12-14-28(40)42-6/h35-36H,7-20H2,1-6H3/b29-23+,30-24+,33-21+,34-22+
InChIKeyWPSZUSOJXVFGOB-BSJFETEESA-N
XLogP5.74
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
The IUPAC name of methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate (CID 135627264) is methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate.
What is the SMILES notation for methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
The canonical SMILES for methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate is COC(=O)CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC(=O)OC.
What is the InChIKey of methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
The InChIKey is WPSZUSOJXVFGOB-BSJFETEESA-N. The full InChI is InChI=1S/C32H48N2O8/c1-31(2)17-21(29(25(37)19-31)23(35)11-13-27(39)41-5)33-15-9-7-8-10-16-34-22-18-32(3,4)20-26(38)30(22)24(36)12-14-28(40)42-6/h35-36H,7-20H2,1-6H3/b29-23+,30-24+,33-21+,34-22+.
What are the key properties of methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate has a molecular weight of 588.74 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate is sourced from PubChem (CID 135627264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).