ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C36H39NO9 — CID 163157623

IUPACethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCCOc1c2c(c(CO)c3c1/C(=C1\CCC(=O)[C@H](c4ccc5c(c4)=CCN=5)C1)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2
InChIInChI=1S/C36H39NO9/c1-5-13-44-32-23-16-28(36(3,4)42)45-31(23)25(18-39)33-30(32)29(24(17-38)34(46-33)35(41)43-6-2)21-8-10-27(40)22(15-21)19-7-9-26-20(14-19)11-12-37-26/h7,9,11,14,17,22,28,39,42H,5-6,8,10,12-13,15-16,18H2,1-4H3/b29-21+/t22-,28-/m0/s1
InChIKeyPSVOQQDAVWYZMB-JHMVVNHOSA-N
MW629.71 g/mol
LogP3.15
Rot. Bonds9

About ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163157623) has the molecular formula C36H39NO9 and a molecular weight of 629.71 g/mol. Its IUPAC name is ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163157623
Molecular FormulaC36H39NO9
Molecular Weight629.71 g/mol
Exact Mass629.26
IUPAC Nameethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCCOc1c2c(c(CO)c3c1/C(=C1\CCC(=O)[C@H](c4ccc5c(c4)=CCN=5)C1)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2
InChIInChI=1S/C36H39NO9/c1-5-13-44-32-23-16-28(36(3,4)42)45-31(23)25(18-39)33-30(32)29(24(17-38)34(46-33)35(41)43-6-2)21-8-10-27(40)22(15-21)19-7-9-26-20(14-19)11-12-37-26/h7,9,11,14,17,22,28,39,42H,5-6,8,10,12-13,15-16,18H2,1-4H3/b29-21+/t22-,28-/m0/s1
InChIKeyPSVOQQDAVWYZMB-JHMVVNHOSA-N
XLogP3.15
TPSA140.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Related Compounds

ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163120747
ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163166279
ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163167360
ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163140764
ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163136228
ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163078132
ethyl 3-formyl-9-hydroxy-11-(hydroxymethyl)-5-(3-hydroxypropoxy)-4-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-9-methyl-6,7,8,9a-tetrahydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate
CID 163131766
ethyl 31-formyl-18,27-bis(hydroxymethyl)-24-(1-hydroxy-1-piperidin-4-ylethyl)-5-oxo-20,25,29-trioxa-12-azaheptacyclo[19.10.1.12,6.07,15.09,13.022,26.028,32]tritriaconta-1,7,9,12,14,21(32),22(26),27,30-nonaene-30-carboxylate
CID 163130996
ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163163891
ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
CID 163094855
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
ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate
CID 163174728

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163157623) is ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCCOc1c2c(c(CO)c3c1/C(=C1\CCC(=O)[C@H](c4ccc5c(c4)=CCN=5)C1)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2.
What is the InChIKey of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is PSVOQQDAVWYZMB-JHMVVNHOSA-N. The full InChI is InChI=1S/C36H39NO9/c1-5-13-44-32-23-16-28(36(3,4)42)45-31(23)25(18-39)33-30(32)29(24(17-38)34(46-33)35(41)43-6-2)21-8-10-27(40)22(15-21)19-7-9-26-20(14-19)11-12-37-26/h7,9,11,14,17,22,28,39,42H,5-6,8,10,12-13,15-16,18H2,1-4H3/b29-21+/t22-,28-/m0/s1.
What are the key properties of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 629.71 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[(3S)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163157623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).