(3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate

C16H20O5S — CID 21254620

IUPAC(3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate
SMILESCC(=O)OC1CC(Sc2ccccc2)OC(C)C1OC(C)=O
InChIInChI=1S/C16H20O5S/c1-10-16(21-12(3)18)14(20-11(2)17)9-15(19-10)22-13-7-5-4-6-8-13/h4-8,10,14-16H,9H2,1-3H3
InChIKeyFRRHXGZIXGLODC-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.78
Rot. Bonds4

About (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate

(3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate (PubChem CID 21254620) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate
PubChem CID21254620
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name(3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate
SMILESCC(=O)OC1CC(Sc2ccccc2)OC(C)C1OC(C)=O
InChIInChI=1S/C16H20O5S/c1-10-16(21-12(3)18)14(20-11(2)17)9-15(19-10)22-13-7-5-4-6-8-13/h4-8,10,14-16H,9H2,1-3H3
InChIKeyFRRHXGZIXGLODC-UHFFFAOYSA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate?
The IUPAC name of (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate (CID 21254620) is (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate.
What is the SMILES notation for (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate?
The canonical SMILES for (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate is CC(=O)OC1CC(Sc2ccccc2)OC(C)C1OC(C)=O.
What is the InChIKey of (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate?
The InChIKey is FRRHXGZIXGLODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-10-16(21-12(3)18)14(20-11(2)17)9-15(19-10)22-13-7-5-4-6-8-13/h4-8,10,14-16H,9H2,1-3H3.
What are the key properties of (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate?
(3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate has a molecular weight of 324.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate is sourced from PubChem (CID 21254620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).