(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

C24H29FO3S2 — CID 173367343

IUPAC(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
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1C=C[C@H]1C[C@H](O)CC(=O)O1)SCCCS2
InChIInChI=1S/C24H29FO3S2/c1-23(2)15-24(29-10-3-11-30-24)14-20(16-4-6-17(25)7-5-16)21(23)9-8-19-12-18(26)13-22(27)28-19/h4-9,18-19,26H,3,10-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyHWILICSUCMLDQO-OALUTQOASA-N
MW448.63 g/mol
LogP5.59
Rot. Bonds3

About (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

(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 (PubChem CID 173367343) has the molecular formula C24H29FO3S2 and a molecular weight of 448.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173367343
Molecular FormulaC24H29FO3S2
Molecular Weight448.63 g/mol
Exact Mass448.15
IUPAC Name(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
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1C=C[C@H]1C[C@H](O)CC(=O)O1)SCCCS2
InChIInChI=1S/C24H29FO3S2/c1-23(2)15-24(29-10-3-11-30-24)14-20(16-4-6-17(25)7-5-16)21(23)9-8-19-12-18(26)13-22(27)28-19/h4-9,18-19,26H,3,10-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyHWILICSUCMLDQO-OALUTQOASA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4S,6R)-6-[2-[8-(4-fluoro-3-methylphenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367264
(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
(4R,6S)-4-hydroxy-6-[(E)-2-[4,4,6,6-tetramethyl-2-(4-methylphenyl)cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923697
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923652
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70360455
(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
(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
CID 67929099
(4R,6S)-6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1,5,8,8-tetramethyl-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
CID 67929109
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 73348335

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC2(CC(c3ccc(F)cc3)=C1C=C[C@H]1C[C@H](O)CC(=O)O1)SCCCS2.
What is the InChIKey of (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?
The InChIKey is HWILICSUCMLDQO-OALUTQOASA-N. The full InChI is InChI=1S/C24H29FO3S2/c1-23(2)15-24(29-10-3-11-30-24)14-20(16-4-6-17(25)7-5-16)21(23)9-8-19-12-18(26)13-22(27)28-19/h4-9,18-19,26H,3,10-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.63 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173367343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).