[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate

C17H24O6 — CID 58275202

IUPAC[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc(O)c2O)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H24O6/c1-9-10(2)15(8-21-12(4)18)23-17(11(9)3)22-14-7-5-6-13(19)16(14)20/h5-7,9-11,15,17,19-20H,8H2,1-4H3/t9-,10-,11+,15+,17+/m0/s1
InChIKeyNYCYUIKALRIXSX-IKNZIEOSSA-N
MW324.37 g/mol
LogP2.67
Rot. Bonds4

About [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 58275202) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID58275202
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc(O)c2O)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H24O6/c1-9-10(2)15(8-21-12(4)18)23-17(11(9)3)22-14-7-5-6-13(19)16(14)20/h5-7,9-11,15,17,19-20H,8H2,1-4H3/t9-,10-,11+,15+,17+/m0/s1
InChIKeyNYCYUIKALRIXSX-IKNZIEOSSA-N
XLogP2.67
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 130439671
[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 163495145
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
CID 163944856
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 58275202) is [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cccc(O)c2O)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is NYCYUIKALRIXSX-IKNZIEOSSA-N. The full InChI is InChI=1S/C17H24O6/c1-9-10(2)15(8-21-12(4)18)23-17(11(9)3)22-14-7-5-6-13(19)16(14)20/h5-7,9-11,15,17,19-20H,8H2,1-4H3/t9-,10-,11+,15+,17+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 324.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58275202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).