bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium

C49H59F2O8S+ — CID 158034728

About bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium

bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 158034728) has the molecular formula C49H59F2O8S+ and a molecular weight of 846.07 g/mol. Its IUPAC name is bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

• Compound Name: bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium
• PubChem CID: 158034728
• Molecular Formula: C49H59F2O8S+
• Molecular Weight: 846.07 g/mol
• Exact Mass: 845.39
• IUPAC Name: bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium
• SMILES: CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OC(C1COC4(CCCCC4)O1)C1COC4(CCCCC4)O1)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H44F2O8.C18H15S/c1-28(32,33)26(34)38-24-20-12-19-13-21(24)16-29(14-19,15-20)27(35)39-25(22-17-36-30(40-22)8-4-2-5-9-30)23-18-37-31(41-23)10-6-3-7-11-31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h19-25H,2-18H2,1H3;1-15H/q;+1
• InChIKey: FHPNBNXRRAUCQK-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.07
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium?

The IUPAC name of bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium (CID 158034728) is bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium.

What is the SMILES notation for bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium?

The canonical SMILES for bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium is CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OC(C1COC4(CCCCC4)O1)C1COC4(CCCCC4)O1)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium?

The InChIKey is FHPNBNXRRAUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2O8.C18H15S/c1-28(32,33)26(34)38-24-20-12-19-13-21(24)16-29(14-19,15-20)27(35)39-25(22-17-36-30(40-22)8-4-2-5-9-30)23-18-37-31(41-23)10-6-3-7-11-31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h19-25H,2-18H2,1H3;1-15H/q;+1.

What are the key properties of bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium?

bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 846.07 g/mol, XLogP of 10.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158034728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).