2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C96H136O25 — CID 161304865

About 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 161304865) has the molecular formula C96H136O25 and a molecular weight of 1690.12 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 161304865
• Molecular Formula: C96H136O25
• Molecular Weight: 1690.12 g/mol
• Exact Mass: 1688.94
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCCCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCOCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C25H36O6.C24H34O7.C24H34O6.C23H32O6/c1-3-5-9-25(29)31-18(4-2)10-11-19-20-12-16-7-6-8-23(30-15-24(27)28)21(16)13-17(20)14-22(19)26;1-3-17(31-24(28)14-29-4-2)8-9-18-19-10-15-6-5-7-22(30-13-23(26)27)20(15)11-16(19)12-21(18)25;1-3-6-24(28)30-17(4-2)9-10-18-19-11-15-7-5-8-22(29-14-23(26)27)20(15)12-16(19)13-21(18)25;1-3-16(29-23(27)4-2)8-9-17-18-10-14-6-5-7-21(28-13-22(25)26)19(14)11-15(18)12-20(17)24/h6-8,17-20,22,26H,3-5,9-15H2,1-2H3,(H,27,28);5-7,16-19,21,25H,3-4,8-14H2,1-2H3,(H,26,27);5,7-8,16-19,21,25H,3-4,6,9-14H2,1-2H3,(H,26,27);5-7,15-18,20,24H,3-4,8-13H2,1-2H3,(H,25,26)/t17-,18-,19+,20-,22+;2*16-,17-,18+,19-,21+;15-,16-,17+,18-,20+/m0000/s1
• InChIKey: VICNWAJHIVYRLB-DNCSBPEHSA-N
• XLogP: 14.29
• TPSA: 381.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1690.12
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-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-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 161304865) is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-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-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-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-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCCCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCOCC(=O)O[C@@H](CC)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.

What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is VICNWAJHIVYRLB-DNCSBPEHSA-N. The full InChI is InChI=1S/C25H36O6.C24H34O7.C24H34O6.C23H32O6/c1-3-5-9-25(29)31-18(4-2)10-11-19-20-12-16-7-6-8-23(30-15-24(27)28)21(16)13-17(20)14-22(19)26;1-3-17(31-24(28)14-29-4-2)8-9-18-19-10-15-6-5-7-22(30-13-23(26)27)20(15)11-16(19)12-21(18)25;1-3-6-24(28)30-17(4-2)9-10-18-19-11-15-7-5-8-22(29-14-23(26)27)20(15)12-16(19)13-21(18)25;1-3-16(29-23(27)4-2)8-9-17-18-10-14-6-5-7-21(28-13-22(25)26)19(14)11-15(18)12-20(17)24/h6-8,17-20,22,26H,3-5,9-15H2,1-2H3,(H,27,28);5-7,16-19,21,25H,3-4,8-14H2,1-2H3,(H,26,27);5,7-8,16-19,21,25H,3-4,6,9-14H2,1-2H3,(H,26,27);5-7,15-18,20,24H,3-4,8-13H2,1-2H3,(H,25,26)/t17-,18-,19+,20-,22+;2*16-,17-,18+,19-,21+;15-,16-,17+,18-,20+/m0000/s1.

What are the key properties of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 1690.12 g/mol, XLogP of 14.29, 41 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-butanoyloxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-ethoxyacetyl)oxypentyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-pentanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propanoyloxypentyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 161304865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).