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

C27H30N4O7 — CID 54769189

About (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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-[(dimethylamino)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 54769189) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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-[(dimethylamino)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: 54769189
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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(CN(C)C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C27H30N4O7/c1-30(2)10-15-11-31(29-28-15)25-17-9-20-19(37-13-38-20)8-16(17)23(24-18(25)12-36-27(24)32)14-6-21(33-3)26(35-5)22(7-14)34-4/h6-9,11,18,23-25H,10,12-13H2,1-5H3/t18-,23+,24-,25+/m0/s1
• InChIKey: CIDCFGOHKTUTIM-LVEBQJTPSA-N
• XLogP: 2.62
• TPSA: 106.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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-[(dimethylamino)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 54769189) is (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)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(CN(C)C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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 CIDCFGOHKTUTIM-LVEBQJTPSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-30(2)10-15-11-31(29-28-15)25-17-9-20-19(37-13-38-20)8-16(17)23(24-18(25)12-36-27(24)32)14-6-21(33-3)26(35-5)22(7-14)34-4/h6-9,11,18,23-25H,10,12-13H2,1-5H3/t18-,23+,24-,25+/m0/s1.

What are the key properties of (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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-[(dimethylamino)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 522.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-5-[4-[(dimethylamino)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 54769189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).