2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C20H30O13 — CID 162885109

IUPAC2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESCOc1cc(CO)cc(OC)c1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C20H30O13/c1-28-10-3-8(5-21)4-11(29-2)18(10)33-20-17(27)15(25)14(24)12(32-20)7-31-19-16(26)13(23)9(22)6-30-19/h3-4,9,12-17,19-27H,5-7H2,1-2H3
InChIKeyZIRLIRWWNWLPFZ-UHFFFAOYSA-N
MW478.45 g/mol
LogP-3.16
Rot. Bonds8

About 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 162885109) has the molecular formula C20H30O13 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
PubChem CID162885109
Molecular FormulaC20H30O13
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Name2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESCOc1cc(CO)cc(OC)c1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C20H30O13/c1-28-10-3-8(5-21)4-11(29-2)18(10)33-20-17(27)15(25)14(24)12(32-20)7-31-19-16(26)13(23)9(22)6-30-19/h3-4,9,12-17,19-27H,5-7H2,1-2H3
InChIKeyZIRLIRWWNWLPFZ-UHFFFAOYSA-N
XLogP-3.16
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.45
LogP ≤ 5-3.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5S,6R)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 56957742
(2S,3R,4R,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 22524230
1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 154497149
1-[4-methoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 5320381
4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde
CID 162904325
methyl 5-methoxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
CID 124915609
2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162860799
2-[2-(4-methoxyphenyl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
CID 71262891
(2R,3R,4S,5S,6R)-2-ethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90479210
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124708428
(2R,3R,4S,5S)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118968565
(2S,3R,4S,5R,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11972364

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The IUPAC name of 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 162885109) is 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is COc1cc(CO)cc(OC)c1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The InChIKey is ZIRLIRWWNWLPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O13/c1-28-10-3-8(5-21)4-11(29-2)18(10)33-20-17(27)15(25)14(24)12(32-20)7-31-19-16(26)13(23)9(22)6-30-19/h3-4,9,12-17,19-27H,5-7H2,1-2H3.
What are the key properties of 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 478.45 g/mol, XLogP of -3.16, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 162885109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).