[(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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate

C40H34O13 — CID 164626957

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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(-c2coc3cc(OCC(=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/C40H34O13/c1-44-22-7-5-20(6-8-22)27-16-49-29-13-23(9-10-24(29)37(27)42)48-18-34(41)53-38-26-15-31-30(51-19-52-31)14-25(26)35(36-28(38)17-50-40(36)43)21-11-32(45-2)39(47-4)33(12-21)46-3/h5-16,28,35-36,38H,17-19H2,1-4H3/t28-,35+,36-,38+/m0/s1
InChIKeyMVETXUKNQYORPI-GOZKPGEGSA-N
MW722.70 g/mol
LogP5.82
Rot. Bonds10

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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate

[(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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (PubChem CID 164626957) has the molecular formula C40H34O13 and a molecular weight of 722.70 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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.

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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
PubChem CID164626957
Molecular FormulaC40H34O13
Molecular Weight722.70 g/mol
Exact Mass722.20
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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(-c2coc3cc(OCC(=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/C40H34O13/c1-44-22-7-5-20(6-8-22)27-16-49-29-13-23(9-10-24(29)37(27)42)48-18-34(41)53-38-26-15-31-30(51-19-52-31)14-25(26)35(36-28(38)17-50-40(36)43)21-11-32(45-2)39(47-4)33(12-21)46-3/h5-16,28,35-36,38H,17-19H2,1-4H3/t28-,35+,36-,38+/m0/s1
InChIKeyMVETXUKNQYORPI-GOZKPGEGSA-N
XLogP5.82
TPSA147.42 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.70
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate 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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (CID 164626957) 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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.
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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is COc1ccc(-c2coc3cc(OCC(=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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is MVETXUKNQYORPI-GOZKPGEGSA-N. The full InChI is InChI=1S/C40H34O13/c1-44-22-7-5-20(6-8-22)27-16-49-29-13-23(9-10-24(29)37(27)42)48-18-34(41)53-38-26-15-31-30(51-19-52-31)14-25(26)35(36-28(38)17-50-40(36)43)21-11-32(45-2)39(47-4)33(12-21)46-3/h5-16,28,35-36,38H,17-19H2,1-4H3/t28-,35+,36-,38+/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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
[(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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 722.70 g/mol, XLogP of 5.82, 10 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] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 164626957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).