(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one

C21H27FO4 — CID 54071044

IUPAC(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC1(C)CC(O)CC(c2ccc(F)cc2)=C1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C21H27FO4/c1-21(2)12-16(24)10-18(13-3-5-14(22)6-4-13)19(21)8-7-17-9-15(23)11-20(25)26-17/h3-6,15-17,23-24H,7-12H2,1-2H3/t15-,16?,17-/m1/s1
InChIKeyMGLOOHWLTLJWHY-PWZMFNOBSA-N
MW362.44 g/mol
LogP3.61
Rot. Bonds4

About (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 54071044) has the molecular formula C21H27FO4 and a molecular weight of 362.44 g/mol. Its IUPAC name is (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID54071044
Molecular FormulaC21H27FO4
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC1(C)CC(O)CC(c2ccc(F)cc2)=C1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C21H27FO4/c1-21(2)12-16(24)10-18(13-3-5-14(22)6-4-13)19(21)8-7-17-9-15(23)11-20(25)26-17/h3-6,15-17,23-24H,7-12H2,1-2H3/t15-,16?,17-/m1/s1
InChIKeyMGLOOHWLTLJWHY-PWZMFNOBSA-N
XLogP3.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 54511294
(4R,6R)-6-[2-[2,4-dichloro-6-(4-fluorophenyl)phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13476848
(4S,6S)-6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 70360233
6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67925933
(4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67921471
8-(4-fluorophenyl)-9-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3,10,10-tetramethylspiro[5.5]undec-8-ene-1,5-dione
CID 67938574
(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one
CID 54515275
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 19900510
(4S,6S)-6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 70363543
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one
CID 57159253
(4S,6R)-6-[2-[8-(4-fluorophenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367343

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 54071044) is (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one is CC1(C)CC(O)CC(c2ccc(F)cc2)=C1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is MGLOOHWLTLJWHY-PWZMFNOBSA-N. The full InChI is InChI=1S/C21H27FO4/c1-21(2)12-16(24)10-18(13-3-5-14(22)6-4-13)19(21)8-7-17-9-15(23)11-20(25)26-17/h3-6,15-17,23-24H,7-12H2,1-2H3/t15-,16?,17-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 362.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 54071044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).