2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane

C25H40O4 — CID 164535963

About 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane

2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane (PubChem CID 164535963) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane
• PubChem CID: 164535963
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane
• SMILES: CC.CCCCC[C@H](C)CC[C@H]1OC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]21
• InChI: InChI=1S/C23H34O4.C2H6/c1-3-4-5-7-16(2)10-11-22-20-12-17-8-6-9-21(27-15-23(24)25)19(17)13-18(20)14-26-22;1-2/h6,8-9,16,18,20,22H,3-5,7,10-15H2,1-2H3,(H,24,25);1-2H3/t16-,18-,20-,22+;/m0./s1
• InChIKey: KRAHMXGPRULUPA-FYOSUFQFSA-N
• XLogP: 5.90
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane?

The IUPAC name of 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane (CID 164535963) is 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane.

What is the SMILES notation for 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane?

The canonical SMILES for 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane is CC.CCCCC[C@H](C)CC[C@H]1OC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]21.

What is the InChIKey of 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane?

The InChIKey is KRAHMXGPRULUPA-FYOSUFQFSA-N. The full InChI is InChI=1S/C23H34O4.C2H6/c1-3-4-5-7-16(2)10-11-22-20-12-17-8-6-9-21(27-15-23(24)25)19(17)13-18(20)14-26-22;1-2/h6,8-9,16,18,20,22H,3-5,7,10-15H2,1-2H3,(H,24,25);1-2H3/t16-,18-,20-,22+;/m0./s1.

What are the key properties of 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane?

2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane has a molecular weight of 404.59 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3aR,9aS)-1-[(3S)-3-methyloctyl]-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-5-yl]oxy]acetic acid;ethane is sourced from PubChem (CID 164535963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).