3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate

C87H102F12O24S-6 — CID 157099305

IUPAC3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate
SMILESCC(C)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)C(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.Cc1ccc(S(=O)(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C18H26F2O4.C17H16F2O4.C14H16F2O4.C13H16F2O5S.C13H14F2O4.C12H20F2O3/c1-10(2)15(18(19,20)16(22)23)24-14(21)9-17-6-11-3-12(7-17)5-13(4-11)8-17;1-10(2)14(17(18,19)16(21)22)23-15(20)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;1-8(2)11(13(14,15)12(16)17)20-21(18,19)10-6-4-9(3)5-7-10;1-8(2)10(13(14,15)12(17)18)19-11(16)9-6-4-3-5-7-9;1-8(2)10(12(13,14)11(15)16)17-9-6-4-3-5-7-9/h10-13,15H,3-9H2,1-2H3,(H,22,23);3-10,14H,1-2H3,(H,21,22);4-8,11H,1-3H3,(H,18,19);4-8,11H,1-3H3,(H,16,17);3-8,10H,1-2H3,(H,17,18);8-10H,3-7H2,1-2H3,(H,15,16)/p-6
InChIKeyAFOSLPUZGYYREW-UHFFFAOYSA-H
MW1791.79 g/mol
LogP10.62
Rot. Bonds32

About 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate

3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate (PubChem CID 157099305) has the molecular formula C87H102F12O24S-6 and a molecular weight of 1791.79 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate.

Molecular Properties

Compound Name3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate
PubChem CID157099305
Molecular FormulaC87H102F12O24S-6
Molecular Weight1791.79 g/mol
Exact Mass1790.63
IUPAC Name3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate
SMILESCC(C)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)C(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.Cc1ccc(S(=O)(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C18H26F2O4.C17H16F2O4.C14H16F2O4.C13H16F2O5S.C13H14F2O4.C12H20F2O3/c1-10(2)15(18(19,20)16(22)23)24-14(21)9-17-6-11-3-12(7-17)5-13(4-11)8-17;1-10(2)14(17(18,19)16(21)22)23-15(20)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;1-8(2)11(13(14,15)12(16)17)20-21(18,19)10-6-4-9(3)5-7-10;1-8(2)10(13(14,15)12(17)18)19-11(16)9-6-4-3-5-7-9;1-8(2)10(12(13,14)11(15)16)17-9-6-4-3-5-7-9/h10-13,15H,3-9H2,1-2H3,(H,22,23);3-10,14H,1-2H3,(H,21,22);4-8,11H,1-3H3,(H,18,19);4-8,11H,1-3H3,(H,16,17);3-8,10H,1-2H3,(H,17,18);8-10H,3-7H2,1-2H3,(H,15,16)/p-6
InChIKeyAFOSLPUZGYYREW-UHFFFAOYSA-H
XLogP10.62
TPSA398.58 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.79
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate with MolForge

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Related Compounds

[2-Methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate
CID 18942980
[2-[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]-1-phenylethyl] naphthalene-1-carboxylate
CID 68178545
1,1,3,3,3-Pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 87123800
(4-Tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
CID 87123924
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate
CID 87181284
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate
CID 87181620
[1-[2-(4-Tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87272297
[2-Methyl-6-[5-methyl-4-(naphthalene-2-carbonyloxy)-6-phenyl-6-(2,2,2-trifluoroacetyl)oxyhexoxy]-1-phenyl-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl] naphthalene-2-carboxylate
CID 88196571
1,1-Difluoro-2-[[3-(naphthalene-2-carbonyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88570351
9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
CID 89492560
3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
CID 89494812
[4-(Benzenesulfonyloxy)-1,1,1-trifluoro-4-naphthalen-2-ylbutan-2-yl] benzoate
CID 90417790

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate?
The IUPAC name of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate (CID 157099305) is 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate.
What is the SMILES notation for 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate?
The canonical SMILES for 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate is CC(C)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)C(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.Cc1ccc(S(=O)(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate?
The InChIKey is AFOSLPUZGYYREW-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H26F2O4.C17H16F2O4.C14H16F2O4.C13H16F2O5S.C13H14F2O4.C12H20F2O3/c1-10(2)15(18(19,20)16(22)23)24-14(21)9-17-6-11-3-12(7-17)5-13(4-11)8-17;1-10(2)14(17(18,19)16(21)22)23-15(20)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;1-8(2)11(13(14,15)12(16)17)20-21(18,19)10-6-4-9(3)5-7-10;1-8(2)10(13(14,15)12(17)18)19-11(16)9-6-4-3-5-7-9;1-8(2)10(12(13,14)11(15)16)17-9-6-4-3-5-7-9/h10-13,15H,3-9H2,1-2H3,(H,22,23);3-10,14H,1-2H3,(H,21,22);4-8,11H,1-3H3,(H,18,19);4-8,11H,1-3H3,(H,16,17);3-8,10H,1-2H3,(H,17,18);8-10H,3-7H2,1-2H3,(H,15,16)/p-6.
What are the key properties of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate?
3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate has a molecular weight of 1791.79 g/mol, XLogP of 10.62, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate is sourced from PubChem (CID 157099305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).