[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C16H19NO6 — CID 10426197

IUPAC[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CC#N)cc2)O[C@H]1C
InChIInChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1
InChIKeyQSGQMXJNFWYWMM-QOYUQHOESA-N
MW321.33 g/mol
LogP0.53
Rot. Bonds4

About [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 10426197) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID10426197
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CC#N)cc2)O[C@H]1C
InChIInChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1
InChIKeyQSGQMXJNFWYWMM-QOYUQHOESA-N
XLogP0.53
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 10426197) is [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CC#N)cc2)O[C@H]1C.
What is the InChIKey of [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is QSGQMXJNFWYWMM-QOYUQHOESA-N. The full InChI is InChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 321.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10426197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).