1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea

C32H46N4O8 — CID 46179523

About 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea

1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea (PubChem CID 46179523) has the molecular formula C32H46N4O8 and a molecular weight of 614.74 g/mol. Its IUPAC name is 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea.

Molecular Properties

• Compound Name: 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea
• PubChem CID: 46179523
• Molecular Formula: C32H46N4O8
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.33
• IUPAC Name: 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea
• SMILES: CCC(CCCNC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(O)OC[C@@H]21)OCO3)NCCCCN
• InChI: InChI=1S/C32H46N4O8/c1-4-19(34-10-6-5-9-33)8-7-11-35-32(39)36-29-21-15-24-23(43-17-44-24)14-20(21)27(28-22(29)16-42-31(28)38)18-12-25(40-2)30(37)26(13-18)41-3/h12-15,19,22,27-29,31,34,37-38H,4-11,16-17,33H2,1-3H3,(H2,35,36,39)/t19?,22-,27+,28-,29+,31?/m0/s1
• InChIKey: LLRUCGYMFJELMH-MNPSKKQSSA-N
• XLogP: 3.09
• TPSA: 165.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea?

The IUPAC name of 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea (CID 46179523) is 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea.

What is the SMILES notation for 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea?

The canonical SMILES for 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea is CCC(CCCNC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(O)OC[C@@H]21)OCO3)NCCCCN.

What is the InChIKey of 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea?

The InChIKey is LLRUCGYMFJELMH-MNPSKKQSSA-N. The full InChI is InChI=1S/C32H46N4O8/c1-4-19(34-10-6-5-9-33)8-7-11-35-32(39)36-29-21-15-24-23(43-17-44-24)14-20(21)27(28-22(29)16-42-31(28)38)18-12-25(40-2)30(37)26(13-18)41-3/h12-15,19,22,27-29,31,34,37-38H,4-11,16-17,33H2,1-3H3,(H2,35,36,39)/t19?,22-,27+,28-,29+,31?/m0/s1.

What are the key properties of 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea?

1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea has a molecular weight of 614.74 g/mol, XLogP of 3.09, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea is sourced from PubChem (CID 46179523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).