(2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate

C37H46F6O4 — CID 59917927

IUPAC(2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate
SMILESCCC(C)(CC(C)(CC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(=O)OC1(C)C2CC3CC(C2)CC1C3)c1ccc(O)cc1
InChIInChI=1S/C37H46F6O4/c1-6-32(3,26-11-13-30(44)14-12-26)21-33(4,31(45)47-34(5)28-16-23-15-24(18-28)19-29(34)17-23)20-22(2)25-7-9-27(10-8-25)35(46,36(38,39)40)37(41,42)43/h7-14,22-24,28-29,44,46H,6,15-21H2,1-5H3
InChIKeyYCMPVYHQDWMQDW-UHFFFAOYSA-N
MW668.76 g/mol
LogP9.72
Rot. Bonds10

About (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate

(2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate (PubChem CID 59917927) has the molecular formula C37H46F6O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate
PubChem CID59917927
Molecular FormulaC37H46F6O4
Molecular Weight668.76 g/mol
Exact Mass668.33
IUPAC Name(2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate
SMILESCCC(C)(CC(C)(CC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(=O)OC1(C)C2CC3CC(C2)CC1C3)c1ccc(O)cc1
InChIInChI=1S/C37H46F6O4/c1-6-32(3,26-11-13-30(44)14-12-26)21-33(4,31(45)47-34(5)28-16-23-15-24(18-28)19-29(34)17-23)20-22(2)25-7-9-27(10-8-25)35(46,36(38,39)40)37(41,42)43/h7-14,22-24,28-29,44,46H,6,15-21H2,1-5H3
InChIKeyYCMPVYHQDWMQDW-UHFFFAOYSA-N
XLogP9.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate with MolForge

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Related Compounds

(3beta)-3,27-Bis(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)olean-12-en-28-oic acid
CID 6444290
3-(P-Coumaroyl)Ursolic Acid
CID 24203733
27-p-Coumaroyloxyursolic acid
CID 14758720
cis-3-O-p-hydroxycinnamoyl ursolic acid
CID 24203732
[(4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 44399795
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102150860
4-[(E)-2-(3-Adamantan-1-yl-4-hydroxy-phenyl)-propenyl]-benzoic acid
CID 10385620
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 6477980
4-[(Z)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid
CID 23442848
(1S,4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid (4aR,9S)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthren-1-ylmethyl ester
CID 44400680
(4aS,6aR,6bR,8aR,12aR,14aS,14bS)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,6b,9,9,12a,14a-hexamethyl-10-oxo-3,4,5,6a,7,8,8a,13,14,14b-decahydro-1H-picene-4a-carboxylic acid
CID 145972075
(4aS,6aR,6bR,8aR,12aR,14aS,14bS)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,6b,9,9,12a,14a-hexamethyl-10-oxo-3,4,5,6a,7,8,8a,13,14,14b-decahydro-1H-picene-4a-carboxylic acid
CID 145976525

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate (CID 59917927) is (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate is CCC(C)(CC(C)(CC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(=O)OC1(C)C2CC3CC(C2)CC1C3)c1ccc(O)cc1.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate?
The InChIKey is YCMPVYHQDWMQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F6O4/c1-6-32(3,26-11-13-30(44)14-12-26)21-33(4,31(45)47-34(5)28-16-23-15-24(18-28)19-29(34)17-23)20-22(2)25-7-9-27(10-8-25)35(46,36(38,39)40)37(41,42)43/h7-14,22-24,28-29,44,46H,6,15-21H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate?
(2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate has a molecular weight of 668.76 g/mol, XLogP of 9.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate is sourced from PubChem (CID 59917927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).