2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C26H38O7 — CID 121480750

About 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 121480750) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 121480750
• Molecular Formula: C26H38O7
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.26
• IUPAC Name: 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OC(=O)COC
• InChI: InChI=1S/C26H38O7/c1-3-4-5-8-19(33-26(30)16-31-2)10-11-20-21-12-17-7-6-9-24(32-15-25(28)29)22(17)13-18(21)14-23(20)27/h6-7,9,18-21,23,27H,3-5,8,10-16H2,1-2H3,(H,28,29)
• InChIKey: ZMKOVDQCIKCAHQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 121480750) is 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OC(=O)COC.

What is the InChIKey of 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is ZMKOVDQCIKCAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O7/c1-3-4-5-8-19(33-26(30)16-31-2)10-11-20-21-12-17-7-6-9-24(32-15-25(28)29)22(17)13-18(21)14-23(20)27/h6-7,9,18-21,23,27H,3-5,8,10-16H2,1-2H3,(H,28,29).

What are the key properties of 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 462.58 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 121480750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).