8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol

C26H46O3 — CID 54287765

About 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol

8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol (PubChem CID 54287765) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol.

Molecular Properties

• Compound Name: 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol
• PubChem CID: 54287765
• Molecular Formula: C26H46O3
• Molecular Weight: 406.65 g/mol
• Exact Mass: 406.34
• IUPAC Name: 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol
• SMILES: CCCCCCC1(CC=C[C@H]2CCC[C@@H]2CC=CCCCC(O)(O)CO)CCC1
• InChI: InChI=1S/C26H46O3/c1-2-3-4-8-17-25(19-12-20-25)18-11-16-24-15-10-14-23(24)13-7-5-6-9-21-26(28,29)22-27/h5,7,11,16,23-24,27-29H,2-4,6,8-10,12-15,17-22H2,1H3/t23-,24+/m0/s1
• InChIKey: RVIZKNPEDXOONL-BJKOFHAPSA-N
• XLogP: 6.28
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol?

The IUPAC name of 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol (CID 54287765) is 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol.

What is the SMILES notation for 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol?

The canonical SMILES for 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol is CCCCCCC1(CC=C[C@H]2CCC[C@@H]2CC=CCCCC(O)(O)CO)CCC1.

What is the InChIKey of 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol?

The InChIKey is RVIZKNPEDXOONL-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H46O3/c1-2-3-4-8-17-25(19-12-20-25)18-11-16-24-15-10-14-23(24)13-7-5-6-9-21-26(28,29)22-27/h5,7,11,16,23-24,27-29H,2-4,6,8-10,12-15,17-22H2,1H3/t23-,24+/m0/s1.

What are the key properties of 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol?

8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol has a molecular weight of 406.65 g/mol, XLogP of 6.28, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol is sourced from PubChem (CID 54287765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).