(3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one

C32H41NO2Si — CID 11103101

About (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one

(3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 11103101) has the molecular formula C32H41NO2Si and a molecular weight of 499.77 g/mol. Its IUPAC name is (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 11103101
• Molecular Formula: C32H41NO2Si
• Molecular Weight: 499.77 g/mol
• Exact Mass: 499.29
• IUPAC Name: (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
• SMILES: CC(C)(C)[Si](OC[C@@H]1CC[C@H]2C=C[C@H](CC3=CCCCC3)C(=O)N12)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H41NO2Si/c1-32(2,3)36(29-15-9-5-10-16-29,30-17-11-6-12-18-30)35-24-28-22-21-27-20-19-26(31(34)33(27)28)23-25-13-7-4-8-14-25/h5-6,9-13,15-20,26-28H,4,7-8,14,21-24H2,1-3H3/t26-,27-,28+/m1/s1
• InChIKey: KUYUNXFKPYKJLQ-FCEKVYKBSA-N
• XLogP: 6.00
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.77
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (CID 11103101) is (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is CC(C)(C)[Si](OC[C@@H]1CC[C@H]2C=C[C@H](CC3=CCCCC3)C(=O)N12)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is KUYUNXFKPYKJLQ-FCEKVYKBSA-N. The full InChI is InChI=1S/C32H41NO2Si/c1-32(2,3)36(29-15-9-5-10-16-29,30-17-11-6-12-18-30)35-24-28-22-21-27-20-19-26(31(34)33(27)28)23-25-13-7-4-8-14-25/h5-6,9-13,15-20,26-28H,4,7-8,14,21-24H2,1-3H3/t26-,27-,28+/m1/s1.

What are the key properties of (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

(3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 499.77 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 11103101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).