ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate

C19H34O3Si — CID 10914730

About ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate

ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate (PubChem CID 10914730) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
• PubChem CID: 10914730
• Molecular Formula: C19H34O3Si
• Molecular Weight: 338.56 g/mol
• Exact Mass: 338.23
• IUPAC Name: ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
• SMILES: CCOC(=O)CC[C@]12CCC[C@H]1CC=C2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H34O3Si/c1-7-21-17(20)12-14-19-13-8-9-15(19)10-11-16(19)22-23(5,6)18(2,3)4/h11,15H,7-10,12-14H2,1-6H3/t15-,19+/m0/s1
• InChIKey: IGXUSGXRSUNNJJ-HNAYVOBHSA-N
• XLogP: 5.43
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?

The IUPAC name of ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate (CID 10914730) is ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate.

What is the SMILES notation for ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?

The canonical SMILES for ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate is CCOC(=O)CC[C@]12CCC[C@H]1CC=C2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?

The InChIKey is IGXUSGXRSUNNJJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-7-21-17(20)12-14-19-13-8-9-15(19)10-11-16(19)22-23(5,6)18(2,3)4/h11,15H,7-10,12-14H2,1-6H3/t15-,19+/m0/s1.

What are the key properties of ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?

ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate has a molecular weight of 338.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate is sourced from PubChem (CID 10914730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).