3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid

C22H40O5Si — CID 10764183

About 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid

3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid (PubChem CID 10764183) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid
• PubChem CID: 10764183
• Molecular Formula: C22H40O5Si
• Molecular Weight: 412.64 g/mol
• Exact Mass: 412.26
• IUPAC Name: 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid
• SMILES: CCOC(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC=C[C@@H]1CCC(=O)O
• InChI: InChI=1S/C22H40O5Si/c1-8-26-21(25)22(14-10-9-11-19(22)12-13-20(23)24)15-27-28(16(2)3,17(4)5)18(6)7/h9,11,16-19H,8,10,12-15H2,1-7H3,(H,23,24)/t19-,22-/m1/s1
• InChIKey: SBVFBMNAUFEIOS-DENIHFKCSA-N
• XLogP: 5.56
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.64
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?

The IUPAC name of 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid (CID 10764183) is 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?

The canonical SMILES for 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid is CCOC(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC=C[C@@H]1CCC(=O)O.

What is the InChIKey of 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?

The InChIKey is SBVFBMNAUFEIOS-DENIHFKCSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-8-26-21(25)22(14-10-9-11-19(22)12-13-20(23)24)15-27-28(16(2)3,17(4)5)18(6)7/h9,11,16-19H,8,10,12-15H2,1-7H3,(H,23,24)/t19-,22-/m1/s1.

What are the key properties of 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?

3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid has a molecular weight of 412.64 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,6S)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 10764183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).