(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one

C24H23FO3S — CID 70360455

IUPAC(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Sc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C24H23FO3S/c1-24(2)20(12-11-18-13-17(26)14-22(27)28-18)23(15-7-9-16(25)10-8-15)19-5-3-4-6-21(19)29-24/h3-12,17-18,26H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyGERHDTIEIDLRMS-ROUUACIJSA-N
MW410.51 g/mol
LogP5.13
Rot. Bonds3

About (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70360455) has the molecular formula C24H23FO3S and a molecular weight of 410.51 g/mol. Its IUPAC name is (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID70360455
Molecular FormulaC24H23FO3S
Molecular Weight410.51 g/mol
Exact Mass410.14
IUPAC Name(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Sc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C24H23FO3S/c1-24(2)20(12-11-18-13-17(26)14-22(27)28-18)23(15-7-9-16(25)10-8-15)19-5-3-4-6-21(19)29-24/h3-12,17-18,26H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyGERHDTIEIDLRMS-ROUUACIJSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 88615917
(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
(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
6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67925933
(4S,6S)-6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 70360233
(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57119414
(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18634942
(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 67751046
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-methylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70391742

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 70360455) is (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC1(C)Sc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@H]1C[C@H](O)CC(=O)O1.
What is the InChIKey of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is GERHDTIEIDLRMS-ROUUACIJSA-N. The full InChI is InChI=1S/C24H23FO3S/c1-24(2)20(12-11-18-13-17(26)14-22(27)28-18)23(15-7-9-16(25)10-8-15)19-5-3-4-6-21(19)29-24/h3-12,17-18,26H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 410.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70360455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).