(5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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

C39H35N3O10S — CID 71494830

About (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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

(5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 71494830) has the molecular formula C39H35N3O10S and a molecular weight of 737.79 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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: (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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: 71494830
• Molecular Formula: C39H35N3O10S
• Molecular Weight: 737.79 g/mol
• Exact Mass: 737.20
• IUPAC Name: (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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
• SMILES: COc1cc(C(=O)/C=C/c2ccsc2)ccc1OCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
• InChI: InChI=1S/C39H35N3O10S/c1-45-30-11-22(28(43)7-5-21-9-10-53-19-21)6-8-29(30)49-17-24-16-42(41-40-24)37-26-15-32-31(51-20-52-32)14-25(26)35(36-27(37)18-50-39(36)44)23-12-33(46-2)38(48-4)34(13-23)47-3/h5-16,19,27,35-37H,17-18,20H2,1-4H3/b7-5+/t27-,35+,36-,37+/m0/s1
• InChIKey: LDNYSNXMZZJMII-DXOJLDGBSA-N
• XLogP: 6.10
• TPSA: 138.69 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.79
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 71494830) is (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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/c2ccsc2)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 (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 LDNYSNXMZZJMII-DXOJLDGBSA-N. The full InChI is InChI=1S/C39H35N3O10S/c1-45-30-11-22(28(43)7-5-21-9-10-53-19-21)6-8-29(30)49-17-24-16-42(41-40-24)37-26-15-32-31(51-20-52-32)14-25(26)35(36-27(37)18-50-39(36)44)23-12-33(46-2)38(48-4)34(13-23)47-3/h5-16,19,27,35-37H,17-18,20H2,1-4H3/b7-5+/t27-,35+,36-,37+/m0/s1.

What are the key properties of (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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?

(5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 737.79 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-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 71494830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).