2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid

C34H42O6S — CID 70492139

About 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid

2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid (PubChem CID 70492139) has the molecular formula C34H42O6S and a molecular weight of 578.77 g/mol. Its IUPAC name is 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
• PubChem CID: 70492139
• Molecular Formula: C34H42O6S
• Molecular Weight: 578.77 g/mol
• Exact Mass: 578.27
• IUPAC Name: 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
• SMILES: CCCCCC(C=C[C@@H]1[C@@H]2CC(CCSCC(=O)O)C[C@H]2C[C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H42O6S/c1-2-3-6-15-28(39-33(37)25-11-7-4-8-12-25)16-17-29-30-21-24(18-19-41-23-32(35)36)20-27(30)22-31(29)40-34(38)26-13-9-5-10-14-26/h4-5,7-14,16-17,24,27-31H,2-3,6,15,18-23H2,1H3,(H,35,36)/t24?,27-,28?,29+,30+,31+/m0/s1
• InChIKey: MAGXLOGAXQYQQS-RCGKUEEDSA-N
• XLogP: 7.44
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.77
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?

The IUPAC name of 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid (CID 70492139) is 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid.

What is the SMILES notation for 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?

The canonical SMILES for 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid is CCCCCC(C=C[C@@H]1[C@@H]2CC(CCSCC(=O)O)C[C@H]2C[C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1.

What is the InChIKey of 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?

The InChIKey is MAGXLOGAXQYQQS-RCGKUEEDSA-N. The full InChI is InChI=1S/C34H42O6S/c1-2-3-6-15-28(39-33(37)25-11-7-4-8-12-25)16-17-29-30-21-24(18-19-41-23-32(35)36)20-27(30)22-31(29)40-34(38)26-13-9-5-10-14-26/h4-5,7-14,16-17,24,27-31H,2-3,6,15,18-23H2,1H3,(H,35,36)/t24?,27-,28?,29+,30+,31+/m0/s1.

What are the key properties of 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?

2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid has a molecular weight of 578.77 g/mol, XLogP of 7.44, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid is sourced from PubChem (CID 70492139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).