(5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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

C32H32N4O7 — CID 25146952

About (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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-methylanilino)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 25146952) has the molecular formula C32H32N4O7 and a molecular weight of 584.63 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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-methylanilino)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: 25146952
• Molecular Formula: C32H32N4O7
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.23
• IUPAC Name: (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C32H32N4O7/c1-17-7-5-6-8-23(17)33-13-19-14-36(35-34-19)30-21-12-25-24(42-16-43-25)11-20(21)28(29-22(30)15-41-32(29)37)18-9-26(38-2)31(40-4)27(10-18)39-3/h5-12,14,22,28-30,33H,13,15-16H2,1-4H3/t22-,28+,29-,30+/m0/s1
• InChIKey: XYMUPCSZALEVRH-GEYQZXRLSA-N
• XLogP: 4.48
• TPSA: 115.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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-methylanilino)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 25146952) is (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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-methylanilino)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-methylanilino)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@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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 XYMUPCSZALEVRH-GEYQZXRLSA-N. The full InChI is InChI=1S/C32H32N4O7/c1-17-7-5-6-8-23(17)33-13-19-14-36(35-34-19)30-21-12-25-24(42-16-43-25)11-20(21)28(29-22(30)15-41-32(29)37)18-9-26(38-2)31(40-4)27(10-18)39-3/h5-12,14,22,28-30,33H,13,15-16H2,1-4H3/t22-,28+,29-,30+/m0/s1.

What are the key properties of (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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-methylanilino)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 584.63 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-5-[4-[(2-methylanilino)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 25146952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).