3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate

C93H114F12O24S-6 — CID 157414109

IUPAC3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate
SMILESCC(C)CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)CC(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(C(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1.Cc1ccc(S(=O)(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C19H28F2O4.C18H18F2O4.C15H18F2O4.C14H18F2O5S.C14H16F2O4.C13H22F2O3/c1-11(2)3-15(19(20,21)17(23)24)25-16(22)10-18-7-12-4-13(8-18)6-14(5-12)9-18;1-11(2)9-15(18(19,20)17(22)23)24-16(21)14-8-7-12-5-3-4-6-13(12)10-14;1-9(2)8-12(15(16,17)14(19)20)21-13(18)11-6-4-10(3)5-7-11;1-9(2)8-12(14(15,16)13(17)18)21-22(19,20)11-6-4-10(3)5-7-11;1-9(2)8-11(14(15,16)13(18)19)20-12(17)10-6-4-3-5-7-10;1-9(2)8-11(13(14,15)12(16)17)18-10-6-4-3-5-7-10/h11-15H,3-10H2,1-2H3,(H,23,24);3-8,10-11,15H,9H2,1-2H3,(H,22,23);4-7,9,12H,8H2,1-3H3,(H,19,20);4-7,9,12H,8H2,1-3H3,(H,17,18);3-7,9,11H,8H2,1-2H3,(H,18,19);9-11H,3-8H2,1-2H3,(H,16,17)/p-6
InChIKeyBOQFAAOHMGGQPC-UHFFFAOYSA-H
MW1875.95 g/mol
LogP12.96
Rot. Bonds38

About 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate

3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate (PubChem CID 157414109) has the molecular formula C93H114F12O24S-6 and a molecular weight of 1875.95 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate.

Molecular Properties

Compound Name3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate
PubChem CID157414109
Molecular FormulaC93H114F12O24S-6
Molecular Weight1875.95 g/mol
Exact Mass1874.73
IUPAC Name3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate
SMILESCC(C)CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)CC(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(C(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1.Cc1ccc(S(=O)(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C19H28F2O4.C18H18F2O4.C15H18F2O4.C14H18F2O5S.C14H16F2O4.C13H22F2O3/c1-11(2)3-15(19(20,21)17(23)24)25-16(22)10-18-7-12-4-13(8-18)6-14(5-12)9-18;1-11(2)9-15(18(19,20)17(22)23)24-16(21)14-8-7-12-5-3-4-6-13(12)10-14;1-9(2)8-12(15(16,17)14(19)20)21-13(18)11-6-4-10(3)5-7-11;1-9(2)8-12(14(15,16)13(17)18)21-22(19,20)11-6-4-10(3)5-7-11;1-9(2)8-11(14(15,16)13(18)19)20-12(17)10-6-4-3-5-7-10;1-9(2)8-11(13(14,15)12(16)17)18-10-6-4-3-5-7-10/h11-15H,3-10H2,1-2H3,(H,23,24);3-8,10-11,15H,9H2,1-2H3,(H,22,23);4-7,9,12H,8H2,1-3H3,(H,19,20);4-7,9,12H,8H2,1-3H3,(H,17,18);3-7,9,11H,8H2,1-2H3,(H,18,19);9-11H,3-8H2,1-2H3,(H,16,17)/p-6
InChIKeyBOQFAAOHMGGQPC-UHFFFAOYSA-H
XLogP12.96
TPSA398.58 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001875.95
LogP ≤ 512.96
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-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate with MolForge

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Related Compounds

1-cyclohexyloxyethyl 4-methylbenzenesulfonate
CID 20505092
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate
CID 161458855
(1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate
CID 134252769
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
CID 162191336
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
CID 10531478

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate?
The IUPAC name of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate (CID 157414109) is 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate.
What is the SMILES notation for 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate?
The canonical SMILES for 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate is CC(C)CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)CC(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(C(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1.Cc1ccc(S(=O)(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate?
The InChIKey is BOQFAAOHMGGQPC-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H28F2O4.C18H18F2O4.C15H18F2O4.C14H18F2O5S.C14H16F2O4.C13H22F2O3/c1-11(2)3-15(19(20,21)17(23)24)25-16(22)10-18-7-12-4-13(8-18)6-14(5-12)9-18;1-11(2)9-15(18(19,20)17(22)23)24-16(21)14-8-7-12-5-3-4-6-13(12)10-14;1-9(2)8-12(15(16,17)14(19)20)21-13(18)11-6-4-10(3)5-7-11;1-9(2)8-12(14(15,16)13(17)18)21-22(19,20)11-6-4-10(3)5-7-11;1-9(2)8-11(14(15,16)13(18)19)20-12(17)10-6-4-3-5-7-10;1-9(2)8-11(13(14,15)12(16)17)18-10-6-4-3-5-7-10/h11-15H,3-10H2,1-2H3,(H,23,24);3-8,10-11,15H,9H2,1-2H3,(H,22,23);4-7,9,12H,8H2,1-3H3,(H,19,20);4-7,9,12H,8H2,1-3H3,(H,17,18);3-7,9,11H,8H2,1-2H3,(H,18,19);9-11H,3-8H2,1-2H3,(H,16,17)/p-6.
What are the key properties of 3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate?
3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate has a molecular weight of 1875.95 g/mol, XLogP of 12.96, 38 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-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate is sourced from PubChem (CID 157414109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).