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

C23H34O4 — CID 156644886

IUPAC2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCCCCC(O)CC[C@H]1CC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@H]12
InChIInChI=1S/C23H34O4/c1-2-3-4-7-19(24)12-11-16-9-10-18-14-21-17(13-20(16)18)6-5-8-22(21)27-15-23(25)26/h5-6,8,16,18-20,24H,2-4,7,9-15H2,1H3,(H,25,26)/t16-,18-,19?,20-/m1/s1
InChIKeyGBIYUIBCJFTDPI-DNJPBYLQSA-N
MW374.52 g/mol
LogP4.61
Rot. Bonds10

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

2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 156644886) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID156644886
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCCCCC(O)CC[C@H]1CC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@H]12
InChIInChI=1S/C23H34O4/c1-2-3-4-7-19(24)12-11-16-9-10-18-14-21-17(13-20(16)18)6-5-8-22(21)27-15-23(25)26/h5-6,8,16,18-20,24H,2-4,7,9-15H2,1H3,(H,25,26)/t16-,18-,19?,20-/m1/s1
InChIKeyGBIYUIBCJFTDPI-DNJPBYLQSA-N
XLogP4.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(1R,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530157
2-[[(1R,3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 134293815
2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol
CID 144642167
benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate
CID 155445021
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 123882256
2-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530150
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2R)-2-hydroxypropanoyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139736
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-pentanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634708
2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
CID 155132351
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-amino-2-methylbutan-1-ol
CID 144715512

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 156644886) is 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCC(O)CC[C@H]1CC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@H]12.
What is the InChIKey of 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is GBIYUIBCJFTDPI-DNJPBYLQSA-N. The full InChI is InChI=1S/C23H34O4/c1-2-3-4-7-19(24)12-11-16-9-10-18-14-21-17(13-20(16)18)6-5-8-22(21)27-15-23(25)26/h5-6,8,16,18-20,24H,2-4,7,9-15H2,1H3,(H,25,26)/t16-,18-,19?,20-/m1/s1.
What are the key properties of 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 374.52 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 156644886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).