2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C23H32O6 — CID 121485783

IUPAC2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCC(=O)O[C@@H]1C[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]2[C@H]1CC[C@@H](O)CC
InChIInChI=1S/C23H32O6/c1-3-16(24)8-9-17-18-10-14-6-5-7-20(28-13-22(25)26)19(14)11-15(18)12-21(17)29-23(27)4-2/h5-7,15-18,21,24H,3-4,8-13H2,1-2H3,(H,25,26)/t15-,16-,17+,18-,21+/m0/s1
InChIKeyBJZDTEBQIANPRS-HUTLKBDOSA-N
MW404.50 g/mol
LogP3.37
Rot. Bonds9

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

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 121485783) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID121485783
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCC(=O)O[C@@H]1C[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]2[C@H]1CC[C@@H](O)CC
InChIInChI=1S/C23H32O6/c1-3-16(24)8-9-17-18-10-14-6-5-7-20(28-13-22(25)26)19(14)11-15(18)12-21(17)29-23(27)4-2/h5-7,15-18,21,24H,3-4,8-13H2,1-2H3,(H,25,26)/t15-,16-,17+,18-,21+/m0/s1
InChIKeyBJZDTEBQIANPRS-HUTLKBDOSA-N
XLogP3.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634712
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139737
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-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 145213110
2-[[(1R,2R,3aS,9aS)-2-(4-hydroxybutanoyloxy)-1-[(3S)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 145213065
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
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634675
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;tert-butyl 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]acetate
CID 157252276
2-[[(2R,9aS)-2-hydroxy-1-[(3R)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 163564422
[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate
CID 85469146

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 121485783) is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCC(=O)O[C@@H]1C[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]2[C@H]1CC[C@@H](O)CC.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is BJZDTEBQIANPRS-HUTLKBDOSA-N. The full InChI is InChI=1S/C23H32O6/c1-3-16(24)8-9-17-18-10-14-6-5-7-20(28-13-22(25)26)19(14)11-15(18)12-21(17)29-23(27)4-2/h5-7,15-18,21,24H,3-4,8-13H2,1-2H3,(H,25,26)/t15-,16-,17+,18-,21+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 404.50 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 121485783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).