[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C24H33F2O6S- — CID 59839367

IUPAC[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(COC(=O)C(F)(F)SO[O-])(C3)C1)C2)C1CCC2CCCCC2C1
InChIInChI=1S/C24H34F2O6S/c25-24(26,33-32-29)21(28)30-14-22-9-15-7-16(10-22)12-23(11-15,13-22)31-20(27)19-6-5-17-3-1-2-4-18(17)8-19/h15-19,29H,1-14H2/p-1
InChIKeyMKPHMVNPMACWPK-UHFFFAOYSA-M
MW487.59 g/mol
LogP4.55
Rot. Bonds7

About [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 59839367) has the molecular formula C24H33F2O6S- and a molecular weight of 487.59 g/mol. Its IUPAC name is [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID59839367
Molecular FormulaC24H33F2O6S-
Molecular Weight487.59 g/mol
Exact Mass487.20
IUPAC Name[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(COC(=O)C(F)(F)SO[O-])(C3)C1)C2)C1CCC2CCCCC2C1
InChIInChI=1S/C24H34F2O6S/c25-24(26,33-32-29)21(28)30-14-22-9-15-7-16(10-22)12-23(11-15,13-22)31-20(27)19-6-5-17-3-1-2-4-18(17)8-19/h15-19,29H,1-14H2/p-1
InChIKeyMKPHMVNPMACWPK-UHFFFAOYSA-M
XLogP4.55
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 59839263
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 59839354
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 58225849
[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 158841078
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylcyclohexane-1-carboxylate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 165006782
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 59839367) is [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is O=C(OC12CC3CC(CC(COC(=O)C(F)(F)SO[O-])(C3)C1)C2)C1CCC2CCCCC2C1.
What is the InChIKey of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is MKPHMVNPMACWPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34F2O6S/c25-24(26,33-32-29)21(28)30-14-22-9-15-7-16(10-22)12-23(11-15,13-22)31-20(27)19-6-5-17-3-1-2-4-18(17)8-19/h15-19,29H,1-14H2/p-1.
What are the key properties of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 487.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 59839367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).