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

C38H42N2O9 — CID 162895002

IUPACethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-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(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3
InChIInChI=1S/C38H42N2O9/c1-4-47-37(44)36-26(18-41)31(22-6-8-29(43)24(16-22)20-5-7-28-21(15-20)9-14-40-28)32-34(46-3)25-17-30(38(2,45)23-10-12-39-13-11-23)48-33(25)27(19-42)35(32)49-36/h5,7,9,14-15,18,23-24,30,39-40,42,45H,4,6,8,10-13,16-17,19H2,1-3H3/b31-22-/t24-,30+,38-/m1/s1
InChIKeyMQTDGTDAQSGQRA-URBMZIAVSA-N
MW670.76 g/mol
LogP4.42
Rot. Bonds8

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

ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162895002) has the molecular formula C38H42N2O9 and a molecular weight of 670.76 g/mol. Its IUPAC name is ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162895002
Molecular FormulaC38H42N2O9
Molecular Weight670.76 g/mol
Exact Mass670.29
IUPAC Nameethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-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(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3
InChIInChI=1S/C38H42N2O9/c1-4-47-37(44)36-26(18-41)31(22-6-8-29(43)24(16-22)20-5-7-28-21(15-20)9-14-40-28)32-34(46-3)25-17-30(38(2,45)23-10-12-39-13-11-23)48-33(25)27(19-42)35(32)49-36/h5,7,9,14-15,18,23-24,30,39-40,42,45H,4,6,8,10-13,16-17,19H2,1-3H3/b31-22-/t24-,30+,38-/m1/s1
InChIKeyMQTDGTDAQSGQRA-URBMZIAVSA-N
XLogP4.42
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.76
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-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)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162895002) is ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-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(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3.
What is the InChIKey of ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is MQTDGTDAQSGQRA-URBMZIAVSA-N. The full InChI is InChI=1S/C38H42N2O9/c1-4-47-37(44)36-26(18-41)31(22-6-8-29(43)24(16-22)20-5-7-28-21(15-20)9-14-40-28)32-34(46-3)25-17-30(38(2,45)23-10-12-39-13-11-23)48-33(25)27(19-42)35(32)49-36/h5,7,9,14-15,18,23-24,30,39-40,42,45H,4,6,8,10-13,16-17,19H2,1-3H3/b31-22-/t24-,30+,38-/m1/s1.
What are the key properties of ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 670.76 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162895002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).