[2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate

C25H35BO6S — CID 90274851

About [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate

[2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate (PubChem CID 90274851) has the molecular formula C25H35BO6S and a molecular weight of 474.43 g/mol. Its IUPAC name is [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate
• PubChem CID: 90274851
• Molecular Formula: C25H35BO6S
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.22
• IUPAC Name: [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate
• SMILES: CSc1ccc(CB2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(C)=O
• InChI: InChI=1S/C25H35BO6S/c1-14(27)20-17(33-8)10-9-15(21(20)29-22(28)30-23(2,3)4)13-26-31-19-12-16-11-18(24(16,5)6)25(19,7)32-26/h9-10,16,18-19H,11-13H2,1-8H3/t16?,18?,19?,25-/m0/s1
• InChIKey: WKOAGPRUKLJZJC-YIFGZVICSA-N
• XLogP: 5.74
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate?

The IUPAC name of [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate (CID 90274851) is [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate.

What is the SMILES notation for [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate?

The canonical SMILES for [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate is CSc1ccc(CB2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(C)=O.

What is the InChIKey of [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate?

The InChIKey is WKOAGPRUKLJZJC-YIFGZVICSA-N. The full InChI is InChI=1S/C25H35BO6S/c1-14(27)20-17(33-8)10-9-15(21(20)29-22(28)30-23(2,3)4)13-26-31-19-12-16-11-18(24(16,5)6)25(19,7)32-26/h9-10,16,18-19H,11-13H2,1-8H3/t16?,18?,19?,25-/m0/s1.

What are the key properties of [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate?

[2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate has a molecular weight of 474.43 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 90274851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).