(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C33H35N3O8 — CID 10258039

About (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 10258039) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• PubChem CID: 10258039
• Molecular Formula: C33H35N3O8
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.24
• IUPAC Name: (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(C(=O)N5CCN(C)CC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C33H35N3O8/c1-35-8-10-36(11-9-35)32(38)18-4-6-20(7-5-18)34-30-22-15-25-24(43-17-44-25)14-21(22)28(29-23(30)16-42-33(29)39)19-12-26(40-2)31(37)27(13-19)41-3/h4-7,12-15,23,28-30,34,37H,8-11,16-17H2,1-3H3/t23-,28+,29-,30+/m0/s1
• InChIKey: HNRDLRARCKJGBH-VQCLQPKNSA-N
• XLogP: 3.61
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 10258039) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(C(=O)N5CCN(C)CC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The InChIKey is HNRDLRARCKJGBH-VQCLQPKNSA-N. The full InChI is InChI=1S/C33H35N3O8/c1-35-8-10-36(11-9-35)32(38)18-4-6-20(7-5-18)34-30-22-15-25-24(43-17-44-25)14-21(22)28(29-23(30)16-42-33(29)39)19-12-26(40-2)31(37)27(13-19)41-3/h4-7,12-15,23,28-30,34,37H,8-11,16-17H2,1-3H3/t23-,28+,29-,30+/m0/s1.

What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 601.66 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 10258039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).