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

C27H37NO6 — CID 162983335

IUPACethyl (2S,5E)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1
InChIInChI=1S/C27H37NO6/c1-6-32-26(29)22-13-17(8-7-16(2)3)24-21(33-22)15-20-19(25(24)31-5)14-23(34-20)27(4,30)18-9-11-28-12-10-18/h8,13,15-16,18,23,28,30H,6-7,9-12,14H2,1-5H3/b17-8+/t23-,27+/m0/s1
InChIKeyWOJUEKLNFNYJME-BZNYHPBDSA-N
MW471.59 g/mol
LogP4.02
Rot. Bonds7

About 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

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 (PubChem CID 162983335) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2S,5E)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162983335
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Nameethyl (2S,5E)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1
InChIInChI=1S/C27H37NO6/c1-6-32-26(29)22-13-17(8-7-16(2)3)24-21(33-22)15-20-19(25(24)31-5)14-23(34-20)27(4,30)18-9-11-28-12-10-18/h8,13,15-16,18,23,28,30H,6-7,9-12,14H2,1-5H3/b17-8+/t23-,27+/m0/s1
InChIKeyWOJUEKLNFNYJME-BZNYHPBDSA-N
XLogP4.02
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 2-(1-hydroxy-1-piperidin-4-ylethyl)-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162983334
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)-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-(2,3-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)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162833932
ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163126311
ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162826041
ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(1-hydroxy-1-piperidin-4-ylethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163130087
ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 162829663
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
ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163100201
ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163095588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1.
What is the InChIKey of 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?
The InChIKey is WOJUEKLNFNYJME-BZNYHPBDSA-N. The full InChI is InChI=1S/C27H37NO6/c1-6-32-26(29)22-13-17(8-7-16(2)3)24-21(33-22)15-20-19(25(24)31-5)14-23(34-20)27(4,30)18-9-11-28-12-10-18/h8,13,15-16,18,23,28,30H,6-7,9-12,14H2,1-5H3/b17-8+/t23-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162983335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).