8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C30H28O2 — CID 58411222

About 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 58411222) has the molecular formula C30H28O2 and a molecular weight of 420.55 g/mol. Its IUPAC name is 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

• Compound Name: 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
• PubChem CID: 58411222
• Molecular Formula: C30H28O2
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.21
• IUPAC Name: 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
• SMILES: CCCCCCCCc1coc2ccc3c4ccc5c6ccoc6ccc5c4ccc3c12
• InChI: InChI=1S/C30H28O2/c1-2-3-4-5-6-7-8-20-19-32-29-16-14-25-22-9-10-24-23(13-15-28-26(24)17-18-31-28)21(22)11-12-27(25)30(20)29/h9-19H,2-8H2,1H3
• InChIKey: WLORYCFNFXDCHO-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

The IUPAC name of 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 58411222) is 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

What is the SMILES notation for 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

The canonical SMILES for 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCc1coc2ccc3c4ccc5c6ccoc6ccc5c4ccc3c12.

What is the InChIKey of 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

The InChIKey is WLORYCFNFXDCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2/c1-2-3-4-5-6-7-8-20-19-32-29-16-14-25-22-9-10-24-23(13-15-28-26(24)17-18-31-28)21(22)11-12-27(25)30(20)29/h9-19H,2-8H2,1H3.

What are the key properties of 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 420.55 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-octyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 58411222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).