ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C24H29N2O7+ — CID 163160631

IUPACethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C\C[NH+]2C=CNC2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1
InChIInChI=1S/C24H28N2O7/c1-5-31-23(28)22-16(12-27)14(6-8-26-9-7-25-13-26)20-18(33-22)11-17-15(21(20)30-4)10-19(32-17)24(2,3)29/h6-7,9,11-12,19,25,29H,5,8,10,13H2,1-4H3/p+1/b14-6+/t19-/m0/s1
InChIKeyQVOQYBPWSPPNDN-CXPVQLEGSA-O
MW457.50 g/mol
LogP0.48
Rot. Bonds7

About ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163160631) has the molecular formula C24H29N2O7+ and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163160631
Molecular FormulaC24H29N2O7+
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nameethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C\C[NH+]2C=CNC2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1
InChIInChI=1S/C24H28N2O7/c1-5-31-23(28)22-16(12-27)14(6-8-26-9-7-25-13-26)20-18(33-22)11-17-15(21(20)30-4)10-19(32-17)24(2,3)29/h6-7,9,11-12,19,25,29H,5,8,10,13H2,1-4H3/p+1/b14-6+/t19-/m0/s1
InChIKeyQVOQYBPWSPPNDN-CXPVQLEGSA-O
XLogP0.48
TPSA107.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Related Compounds

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
ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163175248
ethyl (2S)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-5-methylidene-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163058940
ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163143145
ethyl (2S,5E)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162983335
ethyl 2-(1-hydroxy-1-piperidin-4-ylethyl)-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162983334
9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate
CID 163136872
ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162826966
ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163102902
ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162833932
ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162826041
9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
CID 163178018

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163160631) is ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)/C(=C\C[NH+]2C=CNC2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1.
What is the InChIKey of ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is QVOQYBPWSPPNDN-CXPVQLEGSA-O. The full InChI is InChI=1S/C24H28N2O7/c1-5-31-23(28)22-16(12-27)14(6-8-26-9-7-25-13-26)20-18(33-22)11-17-15(21(20)30-4)10-19(32-17)24(2,3)29/h6-7,9,11-12,19,25,29H,5,8,10,13H2,1-4H3/p+1/b14-6+/t19-/m0/s1.
What are the key properties of ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 457.50 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5Z)-5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethylidene]-6-formyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163160631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).