[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate

C18H23FO6 — CID 71182084

IUPAC[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(F)cc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H23FO6/c1-10-11(2)17(23-13(4)21)18(25-16(10)9-22-12(3)20)24-15-7-5-14(19)6-8-15/h5-8,10-11,16-18H,9H2,1-4H3/t10-,11-,16?,17?,18+/m0/s1
InChIKeyGFKZMIFQNRHIJQ-JXIQJFGNSA-N
MW354.37 g/mol
LogP2.70
Rot. Bonds5

About [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate

[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 71182084) has the molecular formula C18H23FO6 and a molecular weight of 354.37 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID71182084
Molecular FormulaC18H23FO6
Molecular Weight354.37 g/mol
Exact Mass354.15
IUPAC Name[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(F)cc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H23FO6/c1-10-11(2)17(23-13(4)21)18(25-16(10)9-22-12(3)20)24-15-7-5-14(19)6-8-15/h5-8,10-11,16-18H,9H2,1-4H3/t10-,11-,16?,17?,18+/m0/s1
InChIKeyGFKZMIFQNRHIJQ-JXIQJFGNSA-N
XLogP2.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 165035384
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 163495145
[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 58275190

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate (CID 71182084) is [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc(F)cc2)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is GFKZMIFQNRHIJQ-JXIQJFGNSA-N. The full InChI is InChI=1S/C18H23FO6/c1-10-11(2)17(23-13(4)21)18(25-16(10)9-22-12(3)20)24-15-7-5-14(19)6-8-15/h5-8,10-11,16-18H,9H2,1-4H3/t10-,11-,16?,17?,18+/m0/s1.
What are the key properties of [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 354.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 71182084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).