[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate

C14H21FO7S — CID 69115622

IUPAC[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C14H21FO7S/c1-5-23-14-11(15)13(21-9(4)18)12(20-8(3)17)10(22-14)6-19-7(2)16/h10-14H,5-6H2,1-4H3/t10-,11-,12-,13-,14+/m1/s1
InChIKeyZSGCOFJDKTZXGR-KSTCHIGDSA-N
MW352.38 g/mol
LogP1.23
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate (PubChem CID 69115622) has the molecular formula C14H21FO7S and a molecular weight of 352.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate
PubChem CID69115622
Molecular FormulaC14H21FO7S
Molecular Weight352.38 g/mol
Exact Mass352.10
IUPAC Name[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C14H21FO7S/c1-5-23-14-11(15)13(21-9(4)18)12(20-8(3)17)10(22-14)6-19-7(2)16/h10-14H,5-6H2,1-4H3/t10-,11-,12-,13-,14+/m1/s1
InChIKeyZSGCOFJDKTZXGR-KSTCHIGDSA-N
XLogP1.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate (CID 69115622) is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate is CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate?
The InChIKey is ZSGCOFJDKTZXGR-KSTCHIGDSA-N. The full InChI is InChI=1S/C14H21FO7S/c1-5-23-14-11(15)13(21-9(4)18)12(20-8(3)17)10(22-14)6-19-7(2)16/h10-14H,5-6H2,1-4H3/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate has a molecular weight of 352.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 69115622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).