(5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid

C28H46O4Si — CID 18598034

About (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid

(5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid (PubChem CID 18598034) has the molecular formula C28H46O4Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid.

Molecular Properties

• Compound Name: (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid
• PubChem CID: 18598034
• Molecular Formula: C28H46O4Si
• Molecular Weight: 474.76 g/mol
• Exact Mass: 474.32
• IUPAC Name: (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@H]1CC[C@H]2C/C(=C\CCC(=O)C(=O)O)C[C@@H]21)C1CCCCC1
• InChI: InChI=1S/C28H46O4Si/c1-28(2,3)33(4,5)32-26(22-11-7-6-8-12-22)17-16-21-14-15-23-18-20(19-24(21)23)10-9-13-25(29)27(30)31/h10,16-17,21-24,26H,6-9,11-15,18-19H2,1-5H3,(H,30,31)/b17-16+,20-10+/t21-,23+,24-,26-/m1/s1
• InChIKey: JNHMVVJLMDPXNP-SPMIURQGSA-N
• XLogP: 7.31
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.76
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid?

The IUPAC name of (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid (CID 18598034) is (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid.

What is the SMILES notation for (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid?

The canonical SMILES for (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid is CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@H]1CC[C@H]2C/C(=C\CCC(=O)C(=O)O)C[C@@H]21)C1CCCCC1.

What is the InChIKey of (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid?

The InChIKey is JNHMVVJLMDPXNP-SPMIURQGSA-N. The full InChI is InChI=1S/C28H46O4Si/c1-28(2,3)33(4,5)32-26(22-11-7-6-8-12-22)17-16-21-14-15-23-18-20(19-24(21)23)10-9-13-25(29)27(30)31/h10,16-17,21-24,26H,6-9,11-15,18-19H2,1-5H3,(H,30,31)/b17-16+,20-10+/t21-,23+,24-,26-/m1/s1.

What are the key properties of (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid?

(5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid has a molecular weight of 474.76 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid is sourced from PubChem (CID 18598034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).