(2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene

C18H19FO3S — CID 18666100

IUPAC(2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene
SMILESCC[C@H]1O[C@@H]2c3ccsc3CO[C@@H]2[C@H]1OCc1ccccc1F
InChIInChI=1S/C18H19FO3S/c1-2-14-17(20-9-11-5-3-4-6-13(11)19)18-16(22-14)12-7-8-23-15(12)10-21-18/h3-8,14,16-18H,2,9-10H2,1H3/t14-,16-,17+,18+/m1/s1
InChIKeyOSTMMHZSIKWIAU-BGTYHANMSA-N
MW334.41 g/mol
LogP4.22
Rot. Bonds4

About (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene

(2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene (PubChem CID 18666100) has the molecular formula C18H19FO3S and a molecular weight of 334.41 g/mol. Its IUPAC name is (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene.

Molecular Properties

Compound Name(2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene
PubChem CID18666100
Molecular FormulaC18H19FO3S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Name(2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene
SMILESCC[C@H]1O[C@@H]2c3ccsc3CO[C@@H]2[C@H]1OCc1ccccc1F
InChIInChI=1S/C18H19FO3S/c1-2-14-17(20-9-11-5-3-4-6-13(11)19)18-16(22-14)12-7-8-23-15(12)10-21-18/h3-8,14,16-18H,2,9-10H2,1H3/t14-,16-,17+,18+/m1/s1
InChIKeyOSTMMHZSIKWIAU-BGTYHANMSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene?
The IUPAC name of (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene (CID 18666100) is (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene.
What is the SMILES notation for (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene?
The canonical SMILES for (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene is CC[C@H]1O[C@@H]2c3ccsc3CO[C@@H]2[C@H]1OCc1ccccc1F.
What is the InChIKey of (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene?
The InChIKey is OSTMMHZSIKWIAU-BGTYHANMSA-N. The full InChI is InChI=1S/C18H19FO3S/c1-2-14-17(20-9-11-5-3-4-6-13(11)19)18-16(22-14)12-7-8-23-15(12)10-21-18/h3-8,14,16-18H,2,9-10H2,1H3/t14-,16-,17+,18+/m1/s1.
What are the key properties of (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene?
(2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene has a molecular weight of 334.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxa-10-thiatricyclo[7.3.0.02,6]dodeca-1(9),11-diene is sourced from PubChem (CID 18666100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).