1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone

C16H22O9 — CID 56983973

IUPAC1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
SMILESCOc1cc(OC)cc(C(=O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H22O9/c1-22-9-3-8(4-10(5-9)23-2)11(18)7-24-16-15(21)14(20)13(19)12(6-17)25-16/h3-5,12-17,19-21H,6-7H2,1-2H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyCLFMQXMUJGGZTQ-LYYZXLFJSA-N
MW358.34 g/mol
LogP-1.30
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone

1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone (PubChem CID 56983973) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
PubChem CID56983973
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
SMILESCOc1cc(OC)cc(C(=O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H22O9/c1-22-9-3-8(4-10(5-9)23-2)11(18)7-24-16-15(21)14(20)13(19)12(6-17)25-16/h3-5,12-17,19-21H,6-7H2,1-2H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyCLFMQXMUJGGZTQ-LYYZXLFJSA-N
XLogP-1.30
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
1-(4-methoxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyethanone
CID 78385116
1-(4-methoxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone
CID 163027894
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 101166910
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone (CID 56983973) is 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is COc1cc(OC)cc(C(=O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
The InChIKey is CLFMQXMUJGGZTQ-LYYZXLFJSA-N. The full InChI is InChI=1S/C16H22O9/c1-22-9-3-8(4-10(5-9)23-2)11(18)7-24-16-15(21)14(20)13(19)12(6-17)25-16/h3-5,12-17,19-21H,6-7H2,1-2H3/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone has a molecular weight of 358.34 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is sourced from PubChem (CID 56983973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).