1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea

C30H39N3O7 — CID 58349544

About 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea

1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea (PubChem CID 58349544) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea.

Molecular Properties

• Compound Name: 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea
• PubChem CID: 58349544
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea
• SMILES: COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)NCCCCCCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O
• InChI: InChI=1S/C30H39N3O7/c1-17-11-18(12-24(37-2)28(17)34)25-19-13-22-23(40-16-39-22)14-20(19)27(21-15-38-29(35)26(21)25)33-30(36)32-10-8-6-4-3-5-7-9-31/h11-14,21,25-27,34H,3-10,15-16,31H2,1-2H3,(H2,32,33,36)/t21-,25?,26-,27+/m0/s1
• InChIKey: YLDBSVPVQPSMTA-JUNVXYPSSA-N
• XLogP: 4.01
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea?

The IUPAC name of 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea (CID 58349544) is 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea.

What is the SMILES notation for 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea?

The canonical SMILES for 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea is COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)NCCCCCCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O.

What is the InChIKey of 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea?

The InChIKey is YLDBSVPVQPSMTA-JUNVXYPSSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-17-11-18(12-24(37-2)28(17)34)25-19-13-22-23(40-16-39-22)14-20(19)27(21-15-38-29(35)26(21)25)33-30(36)32-10-8-6-4-3-5-7-9-31/h11-14,21,25-27,34H,3-10,15-16,31H2,1-2H3,(H2,32,33,36)/t21-,25?,26-,27+/m0/s1.

What are the key properties of 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea?

1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea has a molecular weight of 553.66 g/mol, XLogP of 4.01, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea is sourced from PubChem (CID 58349544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).