(6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

C32H37NO4Si — CID 11813405

About (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

(6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 11813405) has the molecular formula C32H37NO4Si and a molecular weight of 527.74 g/mol. Its IUPAC name is (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

• Compound Name: (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
• PubChem CID: 11813405
• Molecular Formula: C32H37NO4Si
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.25
• IUPAC Name: (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
• SMILES: C/C=C1\[C@H]2COC(=O)N2C[C@H](OCc2ccccc2)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H37NO4Si/c1-5-27-28-23-36-31(34)33(28)21-29(35-22-24-15-9-6-10-16-24)30(27)37-38(32(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h5-20,28-30H,21-23H2,1-4H3/b27-5+/t28-,29+,30+/m1/s1
• InChIKey: ZMUNOINMZDTRMG-DDKMUKDBSA-N
• XLogP: 5.30
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
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 (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?

The IUPAC name of (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 11813405) is (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.

What is the SMILES notation for (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?

The canonical SMILES for (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is C/C=C1\[C@H]2COC(=O)N2C[C@H](OCc2ccccc2)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?

The InChIKey is ZMUNOINMZDTRMG-DDKMUKDBSA-N. The full InChI is InChI=1S/C32H37NO4Si/c1-5-27-28-23-36-31(34)33(28)21-29(35-22-24-15-9-6-10-16-24)30(27)37-38(32(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h5-20,28-30H,21-23H2,1-4H3/b27-5+/t28-,29+,30+/m1/s1.

What are the key properties of (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?

(6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 527.74 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8E,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-8-ethylidene-6-phenylmethoxy-5,6,7,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 11813405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).