ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C27H36N3O6+ — CID 163125219

IUPACethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\C[NH+]2C=CNC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1
InChIInChI=1S/C27H35N3O6/c1-4-34-26(31)22-13-17(7-11-30-12-10-29-16-30)24-21(35-22)15-20-19(25(24)33-3)14-23(36-20)27(2,32)18-5-8-28-9-6-18/h7,10,12-13,15,18,23,28-29,32H,4-6,8-9,11,14,16H2,1-3H3/p+1/b17-7+/t23-,27+/m0/s1
InChIKeyDAMRLNDQRNQQFL-UPSDRLRGSA-O
MW498.60 g/mol
LogP0.89
Rot. Bonds7

About ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163125219) has the molecular formula C27H36N3O6+ and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163125219
Molecular FormulaC27H36N3O6+
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Nameethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\C[NH+]2C=CNC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1
InChIInChI=1S/C27H35N3O6/c1-4-34-26(31)22-13-17(7-11-30-12-10-29-16-30)24-21(35-22)15-20-19(25(24)33-3)14-23(36-20)27(2,32)18-5-8-28-9-6-18/h7,10,12-13,15,18,23,28-29,32H,4-6,8-9,11,14,16H2,1-3H3/p+1/b17-7+/t23-,27+/m0/s1
InChIKeyDAMRLNDQRNQQFL-UPSDRLRGSA-O
XLogP0.89
TPSA102.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163125219) is ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C\C[NH+]2C=CNC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1.
What is the InChIKey of ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is DAMRLNDQRNQQFL-UPSDRLRGSA-O. The full InChI is InChI=1S/C27H35N3O6/c1-4-34-26(31)22-13-17(7-11-30-12-10-29-16-30)24-21(35-22)15-20-19(25(24)33-3)14-23(36-20)27(2,32)18-5-8-28-9-6-18/h7,10,12-13,15,18,23,28-29,32H,4-6,8-9,11,14,16H2,1-3H3/p+1/b17-7+/t23-,27+/m0/s1.
What are the key properties of ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5E)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163125219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).