(2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate

C28H39F3O4 — CID 59109559

IUPAC(2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate
SMILESCCC(O)(CC(C)(CC(C)c1ccc(O)cc1)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C28H39F3O4/c1-5-27(34,28(29,30)31)16-25(3,15-17(2)20-6-8-23(32)9-7-20)24(33)35-26(4)21-11-18-10-19(13-21)14-22(26)12-18/h6-9,17-19,21-22,32,34H,5,10-16H2,1-4H3
InChIKeyADXMRXNJCJAZPN-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.74
Rot. Bonds8

About (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate

(2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate (PubChem CID 59109559) has the molecular formula C28H39F3O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate
PubChem CID59109559
Molecular FormulaC28H39F3O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name(2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate
SMILESCCC(O)(CC(C)(CC(C)c1ccc(O)cc1)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C28H39F3O4/c1-5-27(34,28(29,30)31)16-25(3,15-17(2)20-6-8-23(32)9-7-20)24(33)35-26(4)21-11-18-10-19(13-21)14-22(26)12-18/h6-9,17-19,21-22,32,34H,5,10-16H2,1-4H3
InChIKeyADXMRXNJCJAZPN-UHFFFAOYSA-N
XLogP6.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(P-Coumaroyl)Ursolic Acid
CID 24203733
27-p-Coumaroyloxyursolic acid
CID 14758720
3-trans-p-Coumaroylrotundic acid
CID 131752898
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
(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
3-O-Trans-P-Coumaroyltormentic Acid
CID 14335955
(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
(1S,4aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145987939
(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) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate (CID 59109559) is (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate is CCC(O)(CC(C)(CC(C)c1ccc(O)cc1)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate?
The InChIKey is ADXMRXNJCJAZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3O4/c1-5-27(34,28(29,30)31)16-25(3,15-17(2)20-6-8-23(32)9-7-20)24(33)35-26(4)21-11-18-10-19(13-21)14-22(26)12-18/h6-9,17-19,21-22,32,34H,5,10-16H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate?
(2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate has a molecular weight of 496.61 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate is sourced from PubChem (CID 59109559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).