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

C55H84O12 — CID 157252276

About 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

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 (PubChem CID 157252276) has the molecular formula C55H84O12 and a molecular weight of 937.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157252276
• Molecular Formula: C55H84O12
• Molecular Weight: 937.26 g/mol
• Exact Mass: 936.60
• IUPAC Name: 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
• SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)OC(C)(C)C.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC(C)(C)C)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C28H42O7.C27H42O5/c1-5-6-7-10-20(29)12-13-21-22-14-18-9-8-11-24(33-17-26(30)31)23(18)15-19(22)16-25(21)34-27(32)35-28(2,3)4;1-5-6-7-10-20(28)12-13-21-22-14-18-9-8-11-25(23(18)15-19(22)16-24(21)29)31-17-26(30)32-27(2,3)4/h8-9,11,19-22,25,29H,5-7,10,12-17H2,1-4H3,(H,30,31);8-9,11,19-22,24,28-29H,5-7,10,12-17H2,1-4H3/t19-,20-,21+,22-,25+;19-,20-,21+,22-,24+/m00/s1
• InChIKey: AWMCAZPJFCRTMJ-ZULDHWPDSA-N
• XLogP: 10.38
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.26
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)OC(C)(C)C.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC(C)(C)C)c3C[C@H]2C[C@H]1O.

What is the InChIKey of 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?

The InChIKey is AWMCAZPJFCRTMJ-ZULDHWPDSA-N. The full InChI is InChI=1S/C28H42O7.C27H42O5/c1-5-6-7-10-20(29)12-13-21-22-14-18-9-8-11-24(33-17-26(30)31)23(18)15-19(22)16-25(21)34-27(32)35-28(2,3)4;1-5-6-7-10-20(28)12-13-21-22-14-18-9-8-11-25(23(18)15-19(22)16-24(21)29)31-17-26(30)32-27(2,3)4/h8-9,11,19-22,25,29H,5-7,10,12-17H2,1-4H3,(H,30,31);8-9,11,19-22,24,28-29H,5-7,10,12-17H2,1-4H3/t19-,20-,21+,22-,25+;19-,20-,21+,22-,24+/m00/s1.

What are the key properties of 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?

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 has a molecular weight of 937.26 g/mol, XLogP of 10.38, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157252276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).