(1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane

C15H20O4S — CID 67930755

IUPAC(1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccc(SC)cc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H20O4S/c1-16-13-7-12(14-9-18-15(13)19-14)17-8-10-3-5-11(20-2)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyCLYIAXFGKJLSFM-GBJTYRQASA-N
MW296.39 g/mol
LogP2.45
Rot. Bonds5

About (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 67930755) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
PubChem CID67930755
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccc(SC)cc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H20O4S/c1-16-13-7-12(14-9-18-15(13)19-14)17-8-10-3-5-11(20-2)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyCLYIAXFGKJLSFM-GBJTYRQASA-N
XLogP2.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane (CID 67930755) is (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1C[C@H](OCc2ccc(SC)cc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is CLYIAXFGKJLSFM-GBJTYRQASA-N. The full InChI is InChI=1S/C15H20O4S/c1-16-13-7-12(14-9-18-15(13)19-14)17-8-10-3-5-11(20-2)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 296.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-4-methoxy-2-[(4-methylsulfanylphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 67930755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).