1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone

C28H35BO4S — CID 158229530

About 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone

1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone (PubChem CID 158229530) has the molecular formula C28H35BO4S and a molecular weight of 478.46 g/mol. Its IUPAC name is 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone
• PubChem CID: 158229530
• Molecular Formula: C28H35BO4S
• Molecular Weight: 478.46 g/mol
• Exact Mass: 478.23
• IUPAC Name: 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone
• SMILES: COc1ccc(CSc2ccc(CB3OC4CC5CC(C5(C)C)[C@]4(C)O3)c(C)c2C(C)=O)cc1
• InChI: InChI=1S/C28H35BO4S/c1-17-20(15-29-32-25-14-21-13-24(27(21,3)4)28(25,5)33-29)9-12-23(26(17)18(2)30)34-16-19-7-10-22(31-6)11-8-19/h7-12,21,24-25H,13-16H2,1-6H3/t21?,24?,25?,28-/m0/s1
• InChIKey: QSUMMESOFINSDX-BCGBEDBRSA-N
• XLogP: 6.31
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.46
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone?

The IUPAC name of 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone (CID 158229530) is 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone.

What is the SMILES notation for 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone?

The canonical SMILES for 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone is COc1ccc(CSc2ccc(CB3OC4CC5CC(C5(C)C)[C@]4(C)O3)c(C)c2C(C)=O)cc1.

What is the InChIKey of 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone?

The InChIKey is QSUMMESOFINSDX-BCGBEDBRSA-N. The full InChI is InChI=1S/C28H35BO4S/c1-17-20(15-29-32-25-14-21-13-24(27(21,3)4)28(25,5)33-29)9-12-23(26(17)18(2)30)34-16-19-7-10-22(31-6)11-8-19/h7-12,21,24-25H,13-16H2,1-6H3/t21?,24?,25?,28-/m0/s1.

What are the key properties of 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone?

1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone has a molecular weight of 478.46 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 158229530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).