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

C27H40O7 — CID 155384833

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

2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 155384833) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 155384833
• Molecular Formula: C27H40O7
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.28
• IUPAC Name: 2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-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)COCC
• InChI: InChI=1S/C27H40O7/c1-3-5-6-9-20(34-27(31)17-32-4-2)11-12-21-22-13-18-8-7-10-25(33-16-26(29)30)23(18)14-19(22)15-24(21)28/h7-8,10,19-22,24,28H,3-6,9,11-17H2,1-2H3,(H,29,30)
• InChIKey: OOEMFGOGNOCLJX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.17
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-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 155384833) is 2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-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)COCC.

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

The InChIKey is OOEMFGOGNOCLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-3-5-6-9-20(34-27(31)17-32-4-2)11-12-21-22-13-18-8-7-10-25(33-16-26(29)30)23(18)14-19(22)15-24(21)28/h7-8,10,19-22,24,28H,3-6,9,11-17H2,1-2H3,(H,29,30).

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

2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 476.61 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 155384833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).