(1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one

C31H45NO3Si — CID 102271875

About (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one

(1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one (PubChem CID 102271875) has the molecular formula C31H45NO3Si and a molecular weight of 507.79 g/mol. Its IUPAC name is (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one.

Molecular Properties

• Compound Name: (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one
• PubChem CID: 102271875
• Molecular Formula: C31H45NO3Si
• Molecular Weight: 507.79 g/mol
• Exact Mass: 507.32
• IUPAC Name: (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one
• SMILES: CCCC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C=Cc1c(cc(C)oc1=O)N2Cc1ccccc1
• InChI: InChI=1S/C31H45NO3Si/c1-8-9-16-26-28(35-36(6,7)30(3,4)5)17-13-19-31(26)20-18-25-27(21-23(2)34-29(25)33)32(31)22-24-14-11-10-12-15-24/h10-12,14-15,18,20-21,26,28H,8-9,13,16-17,19,22H2,1-7H3/t26-,28+,31-/m1/s1
• InChIKey: OCXIUKHNSOGNFN-PNBNRWGDSA-N
• XLogP: 8.10
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.79
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one?

The IUPAC name of (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one (CID 102271875) is (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one.

What is the SMILES notation for (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one?

The canonical SMILES for (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one is CCCC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C=Cc1c(cc(C)oc1=O)N2Cc1ccccc1.

What is the InChIKey of (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one?

The InChIKey is OCXIUKHNSOGNFN-PNBNRWGDSA-N. The full InChI is InChI=1S/C31H45NO3Si/c1-8-9-16-26-28(35-36(6,7)30(3,4)5)17-13-19-31(26)20-18-25-27(21-23(2)34-29(25)33)32(31)22-24-14-11-10-12-15-24/h10-12,14-15,18,20-21,26,28H,8-9,13,16-17,19,22H2,1-7H3/t26-,28+,31-/m1/s1.

What are the key properties of (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one?

(1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one has a molecular weight of 507.79 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S)-1'-benzyl-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyridine]-5'-one is sourced from PubChem (CID 102271875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).