ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate

C25H26N2O6 — CID 163075527

IUPACethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate
SMILESCCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1
InChIInChI=1S/C25H26N2O6/c1-4-31-24(28)19-12-15(7-10-27-11-9-26-14-27)20-17(32-19)13-18-21(22(20)30-3)16-6-5-8-25(2,29)23(16)33-18/h5-7,9,11-14,16,23,29H,4,8,10H2,1-3H3/b15-7+/t16-,23-,25+/m0/s1
InChIKeyBOGFXRPHPGLQOJ-SUUCQDMISA-N
MW450.49 g/mol
LogP3.37
Rot. Bonds5

About ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate

ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate (PubChem CID 163075527) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate
PubChem CID163075527
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nameethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate
SMILESCCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1
InChIInChI=1S/C25H26N2O6/c1-4-31-24(28)19-12-15(7-10-27-11-9-26-14-27)20-17(32-19)13-18-21(22(20)30-3)16-6-5-8-25(2,29)23(16)33-18/h5-7,9,11-14,16,23,29H,4,8,10H2,1-3H3/b15-7+/t16-,23-,25+/m0/s1
InChIKeyBOGFXRPHPGLQOJ-SUUCQDMISA-N
XLogP3.37
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate?
The IUPAC name of ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate (CID 163075527) is ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate.
What is the SMILES notation for ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate?
The canonical SMILES for ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate is CCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1.
What is the InChIKey of ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate?
The InChIKey is BOGFXRPHPGLQOJ-SUUCQDMISA-N. The full InChI is InChI=1S/C25H26N2O6/c1-4-31-24(28)19-12-15(7-10-27-11-9-26-14-27)20-17(32-19)13-18-21(22(20)30-3)16-6-5-8-25(2,29)23(16)33-18/h5-7,9,11-14,16,23,29H,4,8,10H2,1-3H3/b15-7+/t16-,23-,25+/m0/s1.
What are the key properties of ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate?
ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,5bS,9R,9aS)-9-hydroxy-4-(2-imidazol-1-ylethylidene)-5-methoxy-9-methyl-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate is sourced from PubChem (CID 163075527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).