2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid

C27H40O6 — CID 68748877

About 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid

2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid (PubChem CID 68748877) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
• PubChem CID: 68748877
• Molecular Formula: C27H40O6
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.28
• IUPAC Name: 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
• SMILES: CCCC(CC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(C)cc3)[C@H](O)C[C@@H]2OC1)C(=O)O
• InChI: InChI=1S/C27H40O6/c1-3-4-20(27(30)31)9-7-19-8-13-24-23(25(29)15-26(24)33-16-19)14-10-21(28)17-32-22-11-5-18(2)6-12-22/h5-6,10-12,14,19-21,23-26,28-29H,3-4,7-9,13,15-17H2,1-2H3,(H,30,31)/b14-10+/t19-,20?,21-,23-,24-,25-,26+/m1/s1
• InChIKey: RWNUKMNVYOKZIY-CABVNDLSSA-N
• XLogP: 4.36
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?

The IUPAC name of 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid (CID 68748877) is 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.

What is the SMILES notation for 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?

The canonical SMILES for 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is CCCC(CC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(C)cc3)[C@H](O)C[C@@H]2OC1)C(=O)O.

What is the InChIKey of 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?

The InChIKey is RWNUKMNVYOKZIY-CABVNDLSSA-N. The full InChI is InChI=1S/C27H40O6/c1-3-4-20(27(30)31)9-7-19-8-13-24-23(25(29)15-26(24)33-16-19)14-10-21(28)17-32-22-11-5-18(2)6-12-22/h5-6,10-12,14,19-21,23-26,28-29H,3-4,7-9,13,15-17H2,1-2H3,(H,30,31)/b14-10+/t19-,20?,21-,23-,24-,25-,26+/m1/s1.

What are the key properties of 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?

2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid has a molecular weight of 460.61 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is sourced from PubChem (CID 68748877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).