Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C₅₈H₇₀O₉ — CID 159670521

About Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 159670521) has the molecular formula C₅₈H₇₀O₉ and a molecular weight of 911.19 g/mol. Its IUPAC name is benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 159670521
• Molecular Formula: C₅₈H₇₀O₉
• Molecular Weight: 911.19 g/mol
• Exact Mass: 910.50
• IUPAC Name: benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCC[C@H](CC[C@H]1[C@@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@@H]2C[C@@H]1O)OC1O[C@H](CC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C58H70O9/c1-3-5-10-29-47(31-32-48-49-33-45-28-19-30-53(50(45)34-46(49)35-51(48)59)61-40-54(60)62-36-41-20-11-6-12-21-41)66-58-57(65-39-44-26-17-9-18-27-44)56(64-38-43-24-15-8-16-25-43)55(52(4-2)67-58)63-37-42-22-13-7-14-23-42/h6-9,11-28,30,46-49,51-52,55-59H,3-5,10,29,31-40H2,1-2H3/t46-,47-,48+,49-,51+,52-,55-,56+,57-,58?/m1/s1
• InChIKey: CUFAWWBVPGPXML-KMKLUMIMSA-N
• XLogP: 11.16
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.19
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The IUPAC name of Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 159670521) is benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

What is the SMILES notation for Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The canonical SMILES for Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCC[C@H](CC[C@H]1[C@@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@@H]2C[C@@H]1O)OC1O[C@H](CC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The InChIKey is CUFAWWBVPGPXML-KMKLUMIMSA-N. The full InChI is InChI=1S/C58H70O9/c1-3-5-10-29-47(31-32-48-49-33-45-28-19-30-53(50(45)34-46(49)35-51(48)59)61-40-54(60)62-36-41-20-11-6-12-21-41)66-58-57(65-39-44-26-17-9-18-27-44)56(64-38-43-24-15-8-16-25-43)55(52(4-2)67-58)63-37-42-22-13-7-14-23-42/h6-9,11-28,30,46-49,51-52,55-59H,3-5,10,29,31-40H2,1-2H3/t46-,47-,48+,49-,51+,52-,55-,56+,57-,58?/m1/s1.

What are the key properties of Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 911.19 g/mol, XLogP of 11.16, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 159670521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159670521 — identifiers, structure, computed properties (public domain)

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