ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C47H58N2O10 — CID 162836503

IUPACethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1
InChIInChI=1S/C47H58N2O10/c1-4-56-46(53)45-35(26-50)40(30-12-14-38(52)33(24-30)28-11-13-37-29(23-28)15-18-48-37)41-43(57-32-9-6-5-7-10-32)34-25-39(58-42(34)36(27-51)44(41)59-45)47(2,54)31-16-20-49(21-17-31)19-8-22-55-3/h11,13,15,18,23,26,31-33,39,48,51,54H,4-10,12,14,16-17,19-22,24-25,27H2,1-3H3/b40-30-/t33-,39+,47-/m1/s1
InChIKeyVQPOSIJMTDFNAE-BGJVLLDXSA-N
MW810.98 g/mol
LogP6.87
Rot. Bonds13

About ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162836503) has the molecular formula C47H58N2O10 and a molecular weight of 810.98 g/mol. Its IUPAC name is ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162836503
Molecular FormulaC47H58N2O10
Molecular Weight810.98 g/mol
Exact Mass810.41
IUPAC Nameethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1
InChIInChI=1S/C47H58N2O10/c1-4-56-46(53)45-35(26-50)40(30-12-14-38(52)33(24-30)28-11-13-37-29(23-28)15-18-48-37)41-43(57-32-9-6-5-7-10-32)34-25-39(58-42(34)36(27-51)44(41)59-45)47(2,54)31-16-20-49(21-17-31)19-8-22-55-3/h11,13,15,18,23,26,31-33,39,48,51,54H,4-10,12,14,16-17,19-22,24-25,27H2,1-3H3/b40-30-/t33-,39+,47-/m1/s1
InChIKeyVQPOSIJMTDFNAE-BGJVLLDXSA-N
XLogP6.87
TPSA156.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-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)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162836503) is ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1.
What is the InChIKey of ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is VQPOSIJMTDFNAE-BGJVLLDXSA-N. The full InChI is InChI=1S/C47H58N2O10/c1-4-56-46(53)45-35(26-50)40(30-12-14-38(52)33(24-30)28-11-13-37-29(23-28)15-18-48-37)41-43(57-32-9-6-5-7-10-32)34-25-39(58-42(34)36(27-51)44(41)59-45)47(2,54)31-16-20-49(21-17-31)19-8-22-55-3/h11,13,15,18,23,26,31-33,39,48,51,54H,4-10,12,14,16-17,19-22,24-25,27H2,1-3H3/b40-30-/t33-,39+,47-/m1/s1.
What are the key properties of ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 810.98 g/mol, XLogP of 6.87, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5E)-4-cyclohexyloxy-6-formyl-2-[(1R)-1-hydroxy-1-[1-(3-methoxypropyl)piperidin-4-yl]ethyl]-9-(hydroxymethyl)-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162836503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).