ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C27H32N2O6 — CID 162826042

IUPACethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1
InChIInChI=1S/C27H32N2O6/c1-4-33-26(30)22-13-17(9-11-29-12-10-28-16-29)24-21(34-22)15-20-19(25(24)32-3)14-23(35-20)27(2,31)18-7-5-6-8-18/h9-10,12-13,15-16,18,23,31H,4-8,11,14H2,1-3H3/b17-9+/t23-,27-/m0/s1
InChIKeyFORUYMPERXZWFE-IFGJNRDLSA-N
MW480.56 g/mol
LogP4.06
Rot. Bonds7

About ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162826042) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162826042
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Nameethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1
InChIInChI=1S/C27H32N2O6/c1-4-33-26(30)22-13-17(9-11-29-12-10-28-16-29)24-21(34-22)15-20-19(25(24)32-3)14-23(35-20)27(2,31)18-7-5-6-8-18/h9-10,12-13,15-16,18,23,31H,4-8,11,14H2,1-3H3/b17-9+/t23-,27-/m0/s1
InChIKeyFORUYMPERXZWFE-IFGJNRDLSA-N
XLogP4.06
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-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)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162826042) is ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1.
What is the InChIKey of ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is FORUYMPERXZWFE-IFGJNRDLSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-4-33-26(30)22-13-17(9-11-29-12-10-28-16-29)24-21(34-22)15-20-19(25(24)32-3)14-23(35-20)27(2,31)18-7-5-6-8-18/h9-10,12-13,15-16,18,23,31H,4-8,11,14H2,1-3H3/b17-9+/t23-,27-/m0/s1.
What are the key properties of ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162826042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).