(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H24O10 — CID 162867744

IUPAC(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)ccc1O
InChIInChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11+,12+,13-,14+,15+,16-/m0/s1
InChIKeyXIMYPIWCALSSQZ-WNBCDBCBSA-N
MW376.36 g/mol
LogP-2.39
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162867744) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162867744
Molecular FormulaC16H24O10
Molecular Weight376.36 g/mol
Exact Mass376.14
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)ccc1O
InChIInChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11+,12+,13-,14+,15+,16-/m0/s1
InChIKeyXIMYPIWCALSSQZ-WNBCDBCBSA-N
XLogP-2.39
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 5-2.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867745
(3R,4S,5S,6R)-2-[1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163017935
(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11992825
(2R,3R,4S,5S,6R)-2-[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100948901
(2S,3S,4R,5R,6S)-2-[(1R,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124903539
(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598314
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10569441
(2R,3S,4R,5S,6S)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26117972
(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102354424
5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one
CID 66546149
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
(2S,3S,4R,5R,6S)-2-[3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905257

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162867744) is (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)ccc1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XIMYPIWCALSSQZ-WNBCDBCBSA-N. The full InChI is InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11+,12+,13-,14+,15+,16-/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 376.36 g/mol, XLogP of -2.39, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162867744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).