(5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C40H36N4O10 — CID 164608895

IUPAC(5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C(=O)/C=C/c2ccncc2)ccc1OCc1cn([C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
InChIInChI=1S/C40H36N4O10/c1-47-31-13-23(29(45)7-5-22-9-11-41-12-10-22)6-8-30(31)51-19-25-18-44(43-42-25)38-27-17-33-32(53-21-54-33)16-26(27)36(37-28(38)20-52-40(37)46)24-14-34(48-2)39(50-4)35(15-24)49-3/h5-18,28,36-38H,19-21H2,1-4H3/b7-5+/t28-,36+,37-,38-/m0/s1
InChIKeyFIEFKAVUQSIBIX-CIXZIBSMSA-N
MW732.75 g/mol
LogP5.44
Rot. Bonds12

About (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 164608895) has the molecular formula C40H36N4O10 and a molecular weight of 732.75 g/mol. Its IUPAC name is (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID164608895
Molecular FormulaC40H36N4O10
Molecular Weight732.75 g/mol
Exact Mass732.24
IUPAC Name(5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C(=O)/C=C/c2ccncc2)ccc1OCc1cn([C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
InChIInChI=1S/C40H36N4O10/c1-47-31-13-23(29(45)7-5-22-9-11-41-12-10-22)6-8-30(31)51-19-25-18-44(43-42-25)38-27-17-33-32(53-21-54-33)16-26(27)36(37-28(38)20-52-40(37)46)24-14-34(48-2)39(50-4)35(15-24)49-3/h5-18,28,36-38H,19-21H2,1-4H3/b7-5+/t28-,36+,37-,38-/m0/s1
InChIKeyFIEFKAVUQSIBIX-CIXZIBSMSA-N
XLogP5.44
TPSA151.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 164608895) is (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc(C(=O)/C=C/c2ccncc2)ccc1OCc1cn([C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1.
What is the InChIKey of (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is FIEFKAVUQSIBIX-CIXZIBSMSA-N. The full InChI is InChI=1S/C40H36N4O10/c1-47-31-13-23(29(45)7-5-22-9-11-41-12-10-22)6-8-30(31)51-19-25-18-44(43-42-25)38-27-17-33-32(53-21-54-33)16-26(27)36(37-28(38)20-52-40(37)46)24-14-34(48-2)39(50-4)35(15-24)49-3/h5-18,28,36-38H,19-21H2,1-4H3/b7-5+/t28-,36+,37-,38-/m0/s1.
What are the key properties of (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 732.75 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 164608895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).