(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid

C22H40O3Si — CID 11280459

About (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid

(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid (PubChem CID 11280459) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid
• PubChem CID: 11280459
• Molecular Formula: C22H40O3Si
• Molecular Weight: 380.65 g/mol
• Exact Mass: 380.27
• IUPAC Name: (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(/C=C\CCCCC(=O)O)CCC[C@@H]12
• InChI: InChI=1S/C22H40O3Si/c1-21(2,3)26(4,5)25-19-13-11-17-22(16-10-12-18(19)22)15-9-7-6-8-14-20(23)24/h9,15,18-19H,6-8,10-14,16-17H2,1-5H3,(H,23,24)/b15-9-/t18-,19+,22-/m0/s1
• InChIKey: SWPCMVFWLRTHBL-CNAVDRRYSA-N
• XLogP: 6.55
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid?

The IUPAC name of (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid (CID 11280459) is (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid.

What is the SMILES notation for (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid?

The canonical SMILES for (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(/C=C\CCCCC(=O)O)CCC[C@@H]12.

What is the InChIKey of (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid?

The InChIKey is SWPCMVFWLRTHBL-CNAVDRRYSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-21(2,3)26(4,5)25-19-13-11-17-22(16-10-12-18(19)22)15-9-7-6-8-14-20(23)24/h9,15,18-19H,6-8,10-14,16-17H2,1-5H3,(H,23,24)/b15-9-/t18-,19+,22-/m0/s1.

What are the key properties of (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid?

(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid has a molecular weight of 380.65 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hept-6-enoic acid is sourced from PubChem (CID 11280459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).