[(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate

C42H38O13 — CID 164609731

IUPAC[(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate
SMILESCOc1ccc(-c2coc3cc(OCCCC(=O)O[C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)ccc3c2=O)cc1
InChIInChI=1S/C42H38O13/c1-46-24-9-7-22(8-10-24)29-19-51-31-16-25(11-12-26(31)39(29)44)50-13-5-6-36(43)55-40-28-18-33-32(53-21-54-33)17-27(28)37(38-30(40)20-52-42(38)45)23-14-34(47-2)41(49-4)35(15-23)48-3/h7-12,14-19,30,37-38,40H,5-6,13,20-21H2,1-4H3/t30-,37+,38-,40+/m0/s1
InChIKeyQZVXGIXKHSLMJY-KONHHHPCSA-N
MW750.75 g/mol
LogP6.60
Rot. Bonds12

About [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate

[(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate (PubChem CID 164609731) has the molecular formula C42H38O13 and a molecular weight of 750.75 g/mol. Its IUPAC name is [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate.

Molecular Properties

Compound Name[(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate
PubChem CID164609731
Molecular FormulaC42H38O13
Molecular Weight750.75 g/mol
Exact Mass750.23
IUPAC Name[(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate
SMILESCOc1ccc(-c2coc3cc(OCCCC(=O)O[C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)ccc3c2=O)cc1
InChIInChI=1S/C42H38O13/c1-46-24-9-7-22(8-10-24)29-19-51-31-16-25(11-12-26(31)39(29)44)50-13-5-6-36(43)55-40-28-18-33-32(53-21-54-33)17-27(28)37(38-30(40)20-52-42(38)45)23-14-34(47-2)41(49-4)35(15-23)48-3/h7-12,14-19,30,37-38,40H,5-6,13,20-21H2,1-4H3/t30-,37+,38-,40+/m0/s1
InChIKeyQZVXGIXKHSLMJY-KONHHHPCSA-N
XLogP6.60
TPSA147.42 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.75
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate?
The IUPAC name of [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate (CID 164609731) is [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate.
What is the SMILES notation for [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate?
The canonical SMILES for [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate is COc1ccc(-c2coc3cc(OCCCC(=O)O[C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)ccc3c2=O)cc1.
What is the InChIKey of [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate?
The InChIKey is QZVXGIXKHSLMJY-KONHHHPCSA-N. The full InChI is InChI=1S/C42H38O13/c1-46-24-9-7-22(8-10-24)29-19-51-31-16-25(11-12-26(31)39(29)44)50-13-5-6-36(43)55-40-28-18-33-32(53-21-54-33)17-27(28)37(38-30(40)20-52-42(38)45)23-14-34(47-2)41(49-4)35(15-23)48-3/h7-12,14-19,30,37-38,40H,5-6,13,20-21H2,1-4H3/t30-,37+,38-,40+/m0/s1.
What are the key properties of [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate?
[(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate has a molecular weight of 750.75 g/mol, XLogP of 6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxybutanoate is sourced from PubChem (CID 164609731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).