(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

C25H31FO3S2 — CID 173367264

IUPAC(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
SMILESCc1cc(C2=C(C=C[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC3(C2)SCCCS3)ccc1F
InChIInChI=1S/C25H31FO3S2/c1-16-11-17(5-8-22(16)26)20-14-25(30-9-4-10-31-25)15-24(2,3)21(20)7-6-19-12-18(27)13-23(28)29-19/h5-8,11,18-19,27H,4,9-10,12-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyPQUJVGKYWCWNMJ-OALUTQOASA-N
MW462.65 g/mol
LogP5.90
Rot. Bonds3

About (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

(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 (PubChem CID 173367264) has the molecular formula C25H31FO3S2 and a molecular weight of 462.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173367264
Molecular FormulaC25H31FO3S2
Molecular Weight462.65 g/mol
Exact Mass462.17
IUPAC Name(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
SMILESCc1cc(C2=C(C=C[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC3(C2)SCCCS3)ccc1F
InChIInChI=1S/C25H31FO3S2/c1-16-11-17(5-8-22(16)26)20-14-25(30-9-4-10-31-25)15-24(2,3)21(20)7-6-19-12-18(27)13-23(28)29-19/h5-8,11,18-19,27H,4,9-10,12-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyPQUJVGKYWCWNMJ-OALUTQOASA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
(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
1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione
CID 88522873
(4R,6S)-4-hydroxy-6-[(E)-2-[4,4,6,6-tetramethyl-2-(4-methylphenyl)cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923697
(4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67921471
6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67925933
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18644470
(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923652
[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate
CID 67901133
N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide
CID 67921468
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70360455

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C2=C(C=C[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC3(C2)SCCCS3)ccc1F.
What is the InChIKey of (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?
The InChIKey is PQUJVGKYWCWNMJ-OALUTQOASA-N. The full InChI is InChI=1S/C25H31FO3S2/c1-16-11-17(5-8-22(16)26)20-14-25(30-9-4-10-31-25)15-24(2,3)21(20)7-6-19-12-18(27)13-23(28)29-19/h5-8,11,18-19,27H,4,9-10,12-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.65 g/mol, XLogP of 5.90, 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-fluoro-3-methylphenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 173367264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).