[3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate

C21H25FO9S — CID 22330824

IUPAC[3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(SCc2ccccc2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25FO9S/c1-11(23)27-9-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(31-17)32-10-15-7-5-6-8-16(15)22/h5-8,17-21H,9-10H2,1-4H3
InChIKeyYKUBULAKMUEKCN-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.14
Rot. Bonds8

About [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 22330824) has the molecular formula C21H25FO9S and a molecular weight of 472.49 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
PubChem CID22330824
Molecular FormulaC21H25FO9S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name[3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(SCc2ccccc2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25FO9S/c1-11(23)27-9-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(31-17)32-10-15-7-5-6-8-16(15)22/h5-8,17-21H,9-10H2,1-4H3
InChIKeyYKUBULAKMUEKCN-UHFFFAOYSA-N
XLogP2.14
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate (CID 22330824) is [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(SCc2ccccc2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is YKUBULAKMUEKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO9S/c1-11(23)27-9-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(31-17)32-10-15-7-5-6-8-16(15)22/h5-8,17-21H,9-10H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 472.49 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[(2-fluorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 22330824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).