5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide

C32H34N2O10 — CID 72696467

About 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide

5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide (PubChem CID 72696467) has the molecular formula C32H34N2O10 and a molecular weight of 606.63 g/mol. Its IUPAC name is 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide.

Molecular Properties

• Compound Name: 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide
• PubChem CID: 72696467
• Molecular Formula: C32H34N2O10
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.22
• IUPAC Name: 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C32H34N2O10/c1-39-25-11-17(12-26(40-2)31(25)36)28-20-13-23-24(44-16-43-23)14-21(20)30(22-15-42-32(37)29(22)28)33-18-6-8-19(9-7-18)41-10-4-3-5-27(35)34-38/h6-9,11-14,22,28-30,33,36,38H,3-5,10,15-16H2,1-2H3,(H,34,35)/t22-,28+,29-,30+/m0/s1
• InChIKey: AAFJVGMNCZVUHO-GEYQZXRLSA-N
• XLogP: 4.28
• TPSA: 154.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide?

The IUPAC name of 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide (CID 72696467) is 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide.

What is the SMILES notation for 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide?

The canonical SMILES for 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide?

The InChIKey is AAFJVGMNCZVUHO-GEYQZXRLSA-N. The full InChI is InChI=1S/C32H34N2O10/c1-39-25-11-17(12-26(40-2)31(25)36)28-20-13-23-24(44-16-43-23)14-21(20)30(22-15-42-32(37)29(22)28)33-18-6-8-19(9-7-18)41-10-4-3-5-27(35)34-38/h6-9,11-14,22,28-30,33,36,38H,3-5,10,15-16H2,1-2H3,(H,34,35)/t22-,28+,29-,30+/m0/s1.

What are the key properties of 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide?

5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide has a molecular weight of 606.63 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide is sourced from PubChem (CID 72696467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).