(1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C45H49NO6Si — CID 134850317

About (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134850317) has the molecular formula C45H49NO6Si and a molecular weight of 727.97 g/mol. Its IUPAC name is (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

• Compound Name: (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
• PubChem CID: 134850317
• Molecular Formula: C45H49NO6Si
• Molecular Weight: 727.97 g/mol
• Exact Mass: 727.33
• IUPAC Name: (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
• SMILES: CC(C)(C)[Si](OC[C@@H]1OC(=O)N2CC(OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C12)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H49NO6Si/c1-45(2,3)53(37-25-15-7-16-26-37,38-27-17-8-18-28-38)51-33-40-41-43(50-32-36-23-13-6-14-24-36)42(49-31-35-21-11-5-12-22-35)39(29-46(41)44(47)52-40)48-30-34-19-9-4-10-20-34/h4-28,39-43H,29-33H2,1-3H3/t39?,40-,41?,42?,43+/m0/s1
• InChIKey: HQOXFMMJRNXAKN-JUCMAUGWSA-N
• XLogP: 7.52
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.97
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

The IUPAC name of (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134850317) is (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

What is the SMILES notation for (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

The canonical SMILES for (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC(C)(C)[Si](OC[C@@H]1OC(=O)N2CC(OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C12)(c1ccccc1)c1ccccc1.

What is the InChIKey of (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

The InChIKey is HQOXFMMJRNXAKN-JUCMAUGWSA-N. The full InChI is InChI=1S/C45H49NO6Si/c1-45(2,3)53(37-25-15-7-16-26-37,38-27-17-8-18-28-38)51-33-40-41-43(50-32-36-23-13-6-14-24-36)42(49-31-35-21-11-5-12-22-35)39(29-46(41)44(47)52-40)48-30-34-19-9-4-10-20-34/h4-28,39-43H,29-33H2,1-3H3/t39?,40-,41?,42?,43+/m0/s1.

What are the key properties of (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?

(1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 727.97 g/mol, XLogP of 7.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134850317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).