(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid

C23H29FO6 — CID 19887526

IUPAC(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1/C=C/C(O)CC(O)CC(=O)O)OCCO2
InChIInChI=1S/C23H29FO6/c1-22(2)14-23(29-9-10-30-23)13-19(15-3-5-16(24)6-4-15)20(22)8-7-17(25)11-18(26)12-21(27)28/h3-8,17-18,25-26H,9-14H2,1-2H3,(H,27,28)/b8-7+
InChIKeyZZGJSPZGCODFIJ-BQYQJAHWSA-N
MW420.48 g/mol
LogP3.29
Rot. Bonds7

About (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 19887526) has the molecular formula C23H29FO6 and a molecular weight of 420.48 g/mol. Its IUPAC name is (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID19887526
Molecular FormulaC23H29FO6
Molecular Weight420.48 g/mol
Exact Mass420.19
IUPAC Name(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1/C=C/C(O)CC(O)CC(=O)O)OCCO2
InChIInChI=1S/C23H29FO6/c1-22(2)14-23(29-9-10-30-23)13-19(15-3-5-16(24)6-4-15)20(22)8-7-17(25)11-18(26)12-21(27)28/h3-8,17-18,25-26H,9-14H2,1-2H3,(H,27,28)/b8-7+
InChIKeyZZGJSPZGCODFIJ-BQYQJAHWSA-N
XLogP3.29
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14677873
(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 22847687
(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56995122
(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid
CID 14677530
(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70263614
(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 69364086
(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70375361
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14500325
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 70356818
dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate
CID 67925065
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768

Frequently Asked Questions

What is the IUPAC name of (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (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) is (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid is CC1(C)CC2(CC(c3ccc(F)cc3)=C1/C=C/C(O)CC(O)CC(=O)O)OCCO2.
What is the InChIKey of (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is ZZGJSPZGCODFIJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H29FO6/c1-22(2)14-23(29-9-10-30-23)13-19(15-3-5-16(24)6-4-15)20(22)8-7-17(25)11-18(26)12-21(27)28/h3-8,17-18,25-26H,9-14H2,1-2H3,(H,27,28)/b8-7+.
What are the key properties of (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 420.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 19887526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).