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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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

C111H139F14O29S-7 — CID 157446348

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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-].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
InChIInChI=1S/C19H28F2O4.C18H26F2O5.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;1-10(2)3-13(18(19,20)14(21)22)25-15(23)16-5-11-4-12(6-16)8-17(24,7-11)9-16;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);10-13,24H,3-9H2,1-2H3,(H,21,22);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-7
InChIKeyBSGPVPWCTMGNPT-UHFFFAOYSA-G
MW2235.34 g/mol
LogP14.62
Rot. Bonds44

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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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 157446348) has the molecular formula C111H139F14O29S-7 and a molecular weight of 2235.34 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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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 CID157446348
Molecular FormulaC111H139F14O29S-7
Molecular Weight2235.34 g/mol
Exact Mass2233.89
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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-].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
InChIInChI=1S/C19H28F2O4.C18H26F2O5.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;1-10(2)3-13(18(19,20)14(21)22)25-15(23)16-5-11-4-12(6-16)8-17(24,7-11)9-16;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);10-13,24H,3-9H2,1-2H3,(H,21,22);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-7
InChIKeyBSGPVPWCTMGNPT-UHFFFAOYSA-G
XLogP14.62
TPSA485.24 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds44
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.34
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-Difluoro-2-[[3-(naphthalene-1-carbonyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88570324
1,1-Difluoro-2-[[3-(naphthalene-2-carbonyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88570351
[4-(Benzenesulfonyloxy)-1,1,1-trifluoro-4-naphthalen-2-ylbutan-2-yl] benzoate
CID 90417790
[3-(Benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate
CID 90417791
5-(4,4,4-Trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid
CID 121444731
7-(4-Sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
CID 121444736
3-(4,4,4-Trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid
CID 121444740
5-[[4-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid
CID 121447821
5,9-Bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid
CID 121447822
5-[4-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid
CID 121447823

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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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 157446348) 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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-].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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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 BSGPVPWCTMGNPT-UHFFFAOYSA-G. The full InChI is InChI=1S/C19H28F2O4.C18H26F2O5.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;1-10(2)3-13(18(19,20)14(21)22)25-15(23)16-5-11-4-12(6-16)8-17(24,7-11)9-16;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);10-13,24H,3-9H2,1-2H3,(H,21,22);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-7.
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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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 2235.34 g/mol, XLogP of 14.62, 44 rotatable bonds, 1 hydrogen bond donors, and 29 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-3-(3-hydroxyadamantane-1-carbonyl)oxy-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 157446348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).