(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid

C24H33FO4 — CID 22847687

IUPAC(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(C2=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C(C)(C)CC(C)(C)C2)ccc1F
InChIInChI=1S/C24H33FO4/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-17(26)11-18(27)12-22(28)29/h6-10,17-18,26-27H,11-14H2,1-5H3,(H,28,29)/b8-7+/t17-,18-/m1/s1
InChIKeyZZIWKZGLXPJEJV-HNGSOEQISA-N
MW404.52 g/mol
LogP4.88
Rot. Bonds7

About (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 22847687) has the molecular formula C24H33FO4 and a molecular weight of 404.52 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID22847687
Molecular FormulaC24H33FO4
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Name(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(C2=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C(C)(C)CC(C)(C)C2)ccc1F
InChIInChI=1S/C24H33FO4/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-17(26)11-18(27)12-22(28)29/h6-10,17-18,26-27H,11-14H2,1-5H3,(H,28,29)/b8-7+/t17-,18-/m1/s1
InChIKeyZZIWKZGLXPJEJV-HNGSOEQISA-N
XLogP4.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19887526
7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67923680
methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14677873
(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67918174
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57056613
(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
CID 88615212
(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 18637903
(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56995122
dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate
CID 67925065
methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
CID 54417663
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 67861228

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 22847687) is (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid is Cc1cc(C2=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C(C)(C)CC(C)(C)C2)ccc1F.
What is the InChIKey of (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is ZZIWKZGLXPJEJV-HNGSOEQISA-N. The full InChI is InChI=1S/C24H33FO4/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-17(26)11-18(27)12-22(28)29/h6-10,17-18,26-27H,11-14H2,1-5H3,(H,28,29)/b8-7+/t17-,18-/m1/s1.
What are the key properties of (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 404.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 22847687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).