1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate

C37H39NO11 — CID 44545179

IUPAC1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
SMILESCCCCOC(=O)C1NC(C(=O)OC2c3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C3C(=O)OCC23)OCO4)Cc2ccccc21
InChIInChI=1S/C37H39NO11/c1-5-6-11-45-37(41)32-21-10-8-7-9-19(21)12-25(38-32)35(39)49-33-23-16-27-26(47-18-48-27)15-22(23)30(31-24(33)17-46-36(31)40)20-13-28(42-2)34(44-4)29(14-20)43-3/h7-10,13-16,24-25,30-33,38H,5-6,11-12,17-18H2,1-4H3
InChIKeyBHCYZDWMPCEMFL-UHFFFAOYSA-N
MW673.72 g/mol
LogP4.56
Rot. Bonds10

About 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate

1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate (PubChem CID 44545179) has the molecular formula C37H39NO11 and a molecular weight of 673.72 g/mol. Its IUPAC name is 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
PubChem CID44545179
Molecular FormulaC37H39NO11
Molecular Weight673.72 g/mol
Exact Mass673.25
IUPAC Name1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
SMILESCCCCOC(=O)C1NC(C(=O)OC2c3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C3C(=O)OCC23)OCO4)Cc2ccccc21
InChIInChI=1S/C37H39NO11/c1-5-6-11-45-37(41)32-21-10-8-7-9-19(21)12-25(38-32)35(39)49-33-23-16-27-26(47-18-48-27)15-22(23)30(31-24(33)17-46-36(31)40)20-13-28(42-2)34(44-4)29(14-20)43-3/h7-10,13-16,24-25,30-33,38H,5-6,11-12,17-18H2,1-4H3
InChIKeyBHCYZDWMPCEMFL-UHFFFAOYSA-N
XLogP4.56
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate with MolForge

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Related Compounds

[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
CID 71727696
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819965
[(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 127051812
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 71727697
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] pyridine-3-carboxylate
CID 71819030
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate
CID 71541308
(5S,5aR,8aR,9S)-5-phenylmethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 15168370
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-nitrobenzoate
CID 45033636

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate (CID 44545179) is 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate is CCCCOC(=O)C1NC(C(=O)OC2c3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C3C(=O)OCC23)OCO4)Cc2ccccc21.
What is the InChIKey of 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
The InChIKey is BHCYZDWMPCEMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO11/c1-5-6-11-45-37(41)32-21-10-8-7-9-19(21)12-25(38-32)35(39)49-33-23-16-27-26(47-18-48-27)15-22(23)30(31-24(33)17-46-36(31)40)20-13-28(42-2)34(44-4)29(14-20)43-3/h7-10,13-16,24-25,30-33,38H,5-6,11-12,17-18H2,1-4H3.
What are the key properties of 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate has a molecular weight of 673.72 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate is sourced from PubChem (CID 44545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).