2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

C21H30O11 — CID 162789497

IUPAC2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC=Cc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)c(O)c1
InChIInChI=1S/C21H30O11/c1-3-4-10-5-6-12(11(22)7-10)31-21-19(28)17(26)15(24)13(32-21)8-29-20-18(27)16(25)14(23)9(2)30-20/h3-7,9,13-28H,8H2,1-2H3
InChIKeyORYDHHXIZWIIQT-UHFFFAOYSA-N
MW458.46 g/mol
LogP-1.54
Rot. Bonds6

About 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 162789497) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID162789497
Molecular FormulaC21H30O11
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC=Cc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)c(O)c1
InChIInChI=1S/C21H30O11/c1-3-4-10-5-6-12(11(22)7-10)31-21-19(28)17(26)15(24)13(32-21)8-29-20-18(27)16(25)14(23)9(2)30-20/h3-7,9,13-28H,8H2,1-2H3
InChIKeyORYDHHXIZWIIQT-UHFFFAOYSA-N
XLogP-1.54
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.46
LogP ≤ 5-1.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

2-methyl-6-[[3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 75216085
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162930745
(2R,3R,4R,5R,6R)-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163049795
(2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162997864
(2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163052931
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 131676036
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 132533502
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(trideuteriomethoxy)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 169440899
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 157009964
(2R,3R,4R,5R,6R)-2-[[(2S,3S,4S,5R,6S)-6-[4-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162872033
2-methyl-6-[[3,4,5-trihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 3802021
6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one
CID 163008122

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 162789497) is 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is CC=Cc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)c(O)c1.
What is the InChIKey of 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is ORYDHHXIZWIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O11/c1-3-4-10-5-6-12(11(22)7-10)31-21-19(28)17(26)15(24)13(32-21)8-29-20-18(27)16(25)14(23)9(2)30-20/h3-7,9,13-28H,8H2,1-2H3.
What are the key properties of 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 458.46 g/mol, XLogP of -1.54, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162789497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).