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

C37H46O5 — CID 138726545

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

2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 138726545) has the molecular formula C37H46O5 and a molecular weight of 570.77 g/mol. Its IUPAC name is 2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 138726545
• Molecular Formula: C37H46O5
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.33
• IUPAC Name: 2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCCC(CCC1C(OCc2ccccc2)CC2Cc3c(cccc3OCC(=O)O)CC21)OCc1ccccc1
• InChI: InChI=1S/C37H46O5/c1-2-3-6-17-31(40-24-27-12-7-4-8-13-27)19-20-32-33-21-29-16-11-18-35(42-26-37(38)39)34(29)22-30(33)23-36(32)41-25-28-14-9-5-10-15-28/h4-5,7-16,18,30-33,36H,2-3,6,17,19-26H2,1H3,(H,38,39)
• InChIKey: IDUAKIKIYACATB-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 138726545) is 2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCC(CCC1C(OCc2ccccc2)CC2Cc3c(cccc3OCC(=O)O)CC21)OCc1ccccc1.

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

The InChIKey is IDUAKIKIYACATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O5/c1-2-3-6-17-31(40-24-27-12-7-4-8-13-27)19-20-32-33-21-29-16-11-18-35(42-26-37(38)39)34(29)22-30(33)23-36(32)41-25-28-14-9-5-10-15-28/h4-5,7-16,18,30-33,36H,2-3,6,17,19-26H2,1H3,(H,38,39).

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

2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 570.77 g/mol, XLogP of 8.03, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 138726545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).