2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H26O10 — CID 162863589

IUPAC2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C(CO)COC2OC(CO)C(O)C(O)C2O)cc(O)c1OC
InChIInChI=1S/C17H26O10/c1-24-11-4-8(3-10(20)16(11)25-2)9(5-18)7-26-17-15(23)14(22)13(21)12(6-19)27-17/h3-4,9,12-15,17-23H,5-7H2,1-2H3
InChIKeyCYJJOAKBAPSJOW-UHFFFAOYSA-N
MW390.39 g/mol
LogP-1.70
Rot. Bonds8

About 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162863589) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162863589
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C(CO)COC2OC(CO)C(O)C(O)C2O)cc(O)c1OC
InChIInChI=1S/C17H26O10/c1-24-11-4-8(3-10(20)16(11)25-2)9(5-18)7-26-17-15(23)14(22)13(21)12(6-19)27-17/h3-4,9,12-15,17-23H,5-7H2,1-2H3
InChIKeyCYJJOAKBAPSJOW-UHFFFAOYSA-N
XLogP-1.70
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S)-3-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163188533
(2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135686664
(2R,3S,4S,5R,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124934378
(2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91302035
(2R,3R,4S,5S,6R)-2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24835892
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
(2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162813286
(2R,3R,4S,5S,6R)-2-[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100948901
(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
(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
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162863589) is 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C(CO)COC2OC(CO)C(O)C(O)C2O)cc(O)c1OC.
What is the InChIKey of 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CYJJOAKBAPSJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O10/c1-24-11-4-8(3-10(20)16(11)25-2)9(5-18)7-26-17-15(23)14(22)13(21)12(6-19)27-17/h3-4,9,12-15,17-23H,5-7H2,1-2H3.
What are the key properties of 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.39 g/mol, XLogP of -1.70, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162863589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).