[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium

C58H65F2O10S+ — CID 158113613

IUPAC[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H50F2O10.C18H15S/c1-36(41,42)33(45)52-39-10-22-6-28(15-39)40(29(7-22)16-39)50-18-27(17-48-34(46)37-8-20-2-23(11-37)31(43)24(3-20)12-37)30(51-40)19-49-35(47)38-9-21-4-25(13-38)32(44)26(5-21)14-38;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h20-30H,2-19H2,1H3;1-15H/q;+1
InChIKeyFQSTUGCSIHSUBY-UHFFFAOYSA-N
MW992.21 g/mol
LogP10.15
Rot. Bonds11

About [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium

[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium (PubChem CID 158113613) has the molecular formula C58H65F2O10S+ and a molecular weight of 992.21 g/mol. Its IUPAC name is [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
PubChem CID158113613
Molecular FormulaC58H65F2O10S+
Molecular Weight992.21 g/mol
Exact Mass991.43
IUPAC Name[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H50F2O10.C18H15S/c1-36(41,42)33(45)52-39-10-22-6-28(15-39)40(29(7-22)16-39)50-18-27(17-48-34(46)37-8-20-2-23(11-37)31(43)24(3-20)12-37)30(51-40)19-49-35(47)38-9-21-4-25(13-38)32(44)26(5-21)14-38;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h20-30H,2-19H2,1H3;1-15H/q;+1
InChIKeyFQSTUGCSIHSUBY-UHFFFAOYSA-N
XLogP10.15
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.21
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium (CID 158113613) is [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is FQSTUGCSIHSUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2O10.C18H15S/c1-36(41,42)33(45)52-39-10-22-6-28(15-39)40(29(7-22)16-39)50-18-27(17-48-34(46)37-8-20-2-23(11-37)31(43)24(3-20)12-37)30(51-40)19-49-35(47)38-9-21-4-25(13-38)32(44)26(5-21)14-38;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h20-30H,2-19H2,1H3;1-15H/q;+1.
What are the key properties of [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 992.21 g/mol, XLogP of 10.15, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158113613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).