[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

C43H45F2O8S+ — CID 158423801

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H30F2O8.C18H15S/c1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h10-15,17-20H,3-9H2,1-2H3;1-15H/q;+1
InChIKeyHAUONUFULZXZJD-UHFFFAOYSA-N
MW759.89 g/mol
LogP7.44
Rot. Bonds9

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (PubChem CID 158423801) has the molecular formula C43H45F2O8S+ and a molecular weight of 759.89 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
PubChem CID158423801
Molecular FormulaC43H45F2O8S+
Molecular Weight759.89 g/mol
Exact Mass759.28
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H30F2O8.C18H15S/c1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h10-15,17-20H,3-9H2,1-2H3;1-15H/q;+1
InChIKeyHAUONUFULZXZJD-UHFFFAOYSA-N
XLogP7.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.89
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (CID 158423801) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The InChIKey is HAUONUFULZXZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O8.C18H15S/c1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h10-15,17-20H,3-9H2,1-2H3;1-15H/q;+1.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium has a molecular weight of 759.89 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158423801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).