[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate

C16H20O5 — CID 10039969

IUPAC[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@H](c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O5/c1-10-16(21-12(3)18)15(20-11(2)17)9-14(19-10)13-7-5-4-6-8-13/h4-8,10,14-16H,9H2,1-3H3/t10-,14-,15-,16-/m0/s1
InChIKeyKJIRUYJIAMZJKL-MVWHLILJSA-N
MW292.33 g/mol
LogP2.40
Rot. Bonds3

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

[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate (PubChem CID 10039969) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
PubChem CID10039969
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@H](c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O5/c1-10-16(21-12(3)18)15(20-11(2)17)9-14(19-10)13-7-5-4-6-8-13/h4-8,10,14-16H,9H2,1-3H3/t10-,14-,15-,16-/m0/s1
InChIKeyKJIRUYJIAMZJKL-MVWHLILJSA-N
XLogP2.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
CID 134833790
(5-phenyloxolan-2-yl) acetate
CID 121009133
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(2R,3S,4S,6S)-3-acetyloxy-2-benzhydryl-6-methyloxan-4-yl] acetate
CID 10948955
[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
CID 170261454
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate
CID 12014031

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate (CID 10039969) is [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](C)O[C@H](c2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate?
The InChIKey is KJIRUYJIAMZJKL-MVWHLILJSA-N. The full InChI is InChI=1S/C16H20O5/c1-10-16(21-12(3)18)15(20-11(2)17)9-14(19-10)13-7-5-4-6-8-13/h4-8,10,14-16H,9H2,1-3H3/t10-,14-,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate?
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate has a molecular weight of 292.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate is sourced from PubChem (CID 10039969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).