(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate

C21H24O4S — CID 58784418

IUPAC(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
SMILESCOC1C(C)C(Sc2ccccc2)OC(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4S/c1-14-18(23-3)19(25-20(22)16-10-6-4-7-11-16)15(2)24-21(14)26-17-12-8-5-9-13-17/h4-15,18-19,21H,1-3H3
InChIKeyVIRAZDBHTMZBAO-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.40
Rot. Bonds5

About (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate

(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate (PubChem CID 58784418) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate.

Molecular Properties

Compound Name(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
PubChem CID58784418
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
SMILESCOC1C(C)C(Sc2ccccc2)OC(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4S/c1-14-18(23-3)19(25-20(22)16-10-6-4-7-11-16)15(2)24-21(14)26-17-12-8-5-9-13-17/h4-15,18-19,21H,1-3H3
InChIKeyVIRAZDBHTMZBAO-UHFFFAOYSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 101130775
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate?
The IUPAC name of (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate (CID 58784418) is (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate.
What is the SMILES notation for (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate?
The canonical SMILES for (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate is COC1C(C)C(Sc2ccccc2)OC(C)C1OC(=O)c1ccccc1.
What is the InChIKey of (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate?
The InChIKey is VIRAZDBHTMZBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-14-18(23-3)19(25-20(22)16-10-6-4-7-11-16)15(2)24-21(14)26-17-12-8-5-9-13-17/h4-15,18-19,21H,1-3H3.
What are the key properties of (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate?
(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate has a molecular weight of 372.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate is sourced from PubChem (CID 58784418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).