3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one

C16H22O9 — CID 90692726

IUPAC3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one
SMILESCC(CO)C(=O)[C@]1(O)[C@H](Oc2ccc(O)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22O9/c1-8(6-17)13(21)16(23)14(22)12(20)11(7-18)25-15(16)24-10-4-2-9(19)3-5-10/h2-5,8,11-12,14-15,17-20,22-23H,6-7H2,1H3/t8?,11-,12+,14+,15-,16-/m1/s1
InChIKeyNOTPXSOIGODDMH-RZXGXFTLSA-N
MW358.34 g/mol
LogP-1.86
Rot. Bonds6

About 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one

3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one (PubChem CID 90692726) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one
PubChem CID90692726
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one
SMILESCC(CO)C(=O)[C@]1(O)[C@H](Oc2ccc(O)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22O9/c1-8(6-17)13(21)16(23)14(22)12(20)11(7-18)25-15(16)24-10-4-2-9(19)3-5-10/h2-5,8,11-12,14-15,17-20,22-23H,6-7H2,1H3/t8?,11-,12+,14+,15-,16-/m1/s1
InChIKeyNOTPXSOIGODDMH-RZXGXFTLSA-N
XLogP-1.86
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one with MolForge

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Related Compounds

methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
CID 57226218
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
CID 101499282
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 85471104
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57110590
2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate
CID 91400947
[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 95790001
[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 124905231
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101456183
(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4-diol
CID 10668916

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one?
The IUPAC name of 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one (CID 90692726) is 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one is CC(CO)C(=O)[C@]1(O)[C@H](Oc2ccc(O)cc2)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one?
The InChIKey is NOTPXSOIGODDMH-RZXGXFTLSA-N. The full InChI is InChI=1S/C16H22O9/c1-8(6-17)13(21)16(23)14(22)12(20)11(7-18)25-15(16)24-10-4-2-9(19)3-5-10/h2-5,8,11-12,14-15,17-20,22-23H,6-7H2,1H3/t8?,11-,12+,14+,15-,16-/m1/s1.
What are the key properties of 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one?
3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one has a molecular weight of 358.34 g/mol, XLogP of -1.86, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one is sourced from PubChem (CID 90692726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).