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

C38H41NO10 — CID 163131766

IUPACethyl 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
SMILESCCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(c(CO)c3c(c2OCCCO)C2CCCC(C)(O)C2O3)O1
InChIInChI=1S/C38H41NO10/c1-3-46-37(44)34-25(18-41)29(22-8-10-28(43)24(17-22)20-7-9-27-21(16-20)11-13-39-27)31-33(48-34)26(19-42)32-30(35(31)47-15-5-14-40)23-6-4-12-38(2,45)36(23)49-32/h7,9,11,16,18,23-24,36,40,42,45H,3-6,8,10,12-15,17,19H2,1-2H3
InChIKeyGKBRVQFRYGZEHY-UHFFFAOYSA-N
MW671.74 g/mol
LogP2.83
Rot. Bonds9

About 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

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 (PubChem CID 163131766) has the molecular formula C38H41NO10 and a molecular weight of 671.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID163131766
Molecular FormulaC38H41NO10
Molecular Weight671.74 g/mol
Exact Mass671.27
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(c(CO)c3c(c2OCCCO)C2CCCC(C)(O)C2O3)O1
InChIInChI=1S/C38H41NO10/c1-3-46-37(44)34-25(18-41)29(22-8-10-28(43)24(17-22)20-7-9-27-21(16-20)11-13-39-27)31-33(48-34)26(19-42)32-30(35(31)47-15-5-14-40)23-6-4-12-38(2,45)36(23)49-32/h7,9,11,16,18,23-24,36,40,42,45H,3-6,8,10,12-15,17,19H2,1-2H3
InChIKeyGKBRVQFRYGZEHY-UHFFFAOYSA-N
XLogP2.83
TPSA161.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 52.83
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(c(CO)c3c(c2OCCCO)C2CCCC(C)(O)C2O3)O1.
What is the InChIKey of 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?
The InChIKey is GKBRVQFRYGZEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO10/c1-3-46-37(44)34-25(18-41)29(22-8-10-28(43)24(17-22)20-7-9-27-21(16-20)11-13-39-27)31-33(48-34)26(19-42)32-30(35(31)47-15-5-14-40)23-6-4-12-38(2,45)36(23)49-32/h7,9,11,16,18,23-24,36,40,42,45H,3-6,8,10,12-15,17,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 671.74 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163131766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).