(1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene

C18H25FS — CID 90883770

IUPAC(1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene
SMILESC[C@]12C=CC=CC1CC[C@@H]1[C@H]2SC[C@]2(C)C(F)CC[C@@H]12
InChIInChI=1S/C18H25FS/c1-17-10-4-3-5-12(17)6-7-13-14-8-9-15(19)18(14,2)11-20-16(13)17/h3-5,10,12-16H,6-9,11H2,1-2H3/t12?,13-,14-,15?,16+,17-,18-/m0/s1
InChIKeyVELLGQUILOEKQG-NRPDHOTLSA-N
MW292.46 g/mol
LogP5.01
Rot. Bonds

About (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene

(1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene (PubChem CID 90883770) has the molecular formula C18H25FS and a molecular weight of 292.46 g/mol. Its IUPAC name is (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene.

Molecular Properties

Compound Name(1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene
PubChem CID90883770
Molecular FormulaC18H25FS
Molecular Weight292.46 g/mol
Exact Mass292.17
IUPAC Name(1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene
SMILESC[C@]12C=CC=CC1CC[C@@H]1[C@H]2SC[C@]2(C)C(F)CC[C@@H]12
InChIInChI=1S/C18H25FS/c1-17-10-4-3-5-12(17)6-7-13-14-8-9-15(19)18(14,2)11-20-16(13)17/h3-5,10,12-16H,6-9,11H2,1-2H3/t12?,13-,14-,15?,16+,17-,18-/m0/s1
InChIKeyVELLGQUILOEKQG-NRPDHOTLSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene?
The IUPAC name of (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene (CID 90883770) is (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene.
What is the SMILES notation for (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene?
The canonical SMILES for (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene is C[C@]12C=CC=CC1CC[C@@H]1[C@H]2SC[C@]2(C)C(F)CC[C@@H]12.
What is the InChIKey of (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene?
The InChIKey is VELLGQUILOEKQG-NRPDHOTLSA-N. The full InChI is InChI=1S/C18H25FS/c1-17-10-4-3-5-12(17)6-7-13-14-8-9-15(19)18(14,2)11-20-16(13)17/h3-5,10,12-16H,6-9,11H2,1-2H3/t12?,13-,14-,15?,16+,17-,18-/m0/s1.
What are the key properties of (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene?
(1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene has a molecular weight of 292.46 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene is sourced from PubChem (CID 90883770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).