[(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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate

C43H40O13 — CID 164623308

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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate
SMILESCOc1ccc(-c2coc3cc(OCCCCC(=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/C43H40O13/c1-47-25-10-8-23(9-11-25)30-20-52-32-17-26(12-13-27(32)40(30)45)51-14-6-5-7-37(44)56-41-29-19-34-33(54-22-55-34)18-28(29)38(39-31(41)21-53-43(39)46)24-15-35(48-2)42(50-4)36(16-24)49-3/h8-13,15-20,31,38-39,41H,5-7,14,21-22H2,1-4H3/t31-,38+,39-,41+/m0/s1
InChIKeyWLXLAQOCCNWZHG-ZIKFKMCUSA-N
MW764.78 g/mol
LogP6.99
Rot. Bonds13

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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate

[(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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate (PubChem CID 164623308) has the molecular formula C43H40O13 and a molecular weight of 764.78 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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate.

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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate
PubChem CID164623308
Molecular FormulaC43H40O13
Molecular Weight764.78 g/mol
Exact Mass764.25
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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate
SMILESCOc1ccc(-c2coc3cc(OCCCCC(=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/C43H40O13/c1-47-25-10-8-23(9-11-25)30-20-52-32-17-26(12-13-27(32)40(30)45)51-14-6-5-7-37(44)56-41-29-19-34-33(54-22-55-34)18-28(29)38(39-31(41)21-53-43(39)46)24-15-35(48-2)42(50-4)36(16-24)49-3/h8-13,15-20,31,38-39,41H,5-7,14,21-22H2,1-4H3/t31-,38+,39-,41+/m0/s1
InChIKeyWLXLAQOCCNWZHG-ZIKFKMCUSA-N
XLogP6.99
TPSA147.42 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.78
LogP ≤ 56.99
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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate with MolForge

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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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate?
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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate (CID 164623308) 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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate.
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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate?
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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate is COc1ccc(-c2coc3cc(OCCCCC(=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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate?
The InChIKey is WLXLAQOCCNWZHG-ZIKFKMCUSA-N. The full InChI is InChI=1S/C43H40O13/c1-47-25-10-8-23(9-11-25)30-20-52-32-17-26(12-13-27(32)40(30)45)51-14-6-5-7-37(44)56-41-29-19-34-33(54-22-55-34)18-28(29)38(39-31(41)21-53-43(39)46)24-15-35(48-2)42(50-4)36(16-24)49-3/h8-13,15-20,31,38-39,41H,5-7,14,21-22H2,1-4H3/t31-,38+,39-,41+/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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate?
[(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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate has a molecular weight of 764.78 g/mol, XLogP of 6.99, 13 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] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate is sourced from PubChem (CID 164623308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).