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

C19H26O13 — CID 75216085

IUPAC2-methyl-6-[[3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC1OC(OCC2OC(Oc3cc4c(cc3O)OCO4)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C19H26O13/c1-6-12(21)14(23)16(25)18(30-6)27-4-11-13(22)15(24)17(26)19(32-11)31-8-3-10-9(2-7(8)20)28-5-29-10/h2-3,6,11-26H,4-5H2,1H3
InChIKeyYHYFHJSMULXPSX-UHFFFAOYSA-N
MW462.40 g/mol
LogP-2.85
Rot. Bonds5

About 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

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 (PubChem CID 75216085) has the molecular formula C19H26O13 and a molecular weight of 462.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-6-[[3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID75216085
Molecular FormulaC19H26O13
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Name2-methyl-6-[[3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC1OC(OCC2OC(Oc3cc4c(cc3O)OCO4)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C19H26O13/c1-6-12(21)14(23)16(25)18(30-6)27-4-11-13(22)15(24)17(26)19(32-11)31-8-3-10-9(2-7(8)20)28-5-29-10/h2-3,6,11-26H,4-5H2,1H3
InChIKeyYHYFHJSMULXPSX-UHFFFAOYSA-N
XLogP-2.85
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.40
LogP ≤ 5-2.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
2-methyl-6-[[3,4,5-trihydroxy-6-[[6-[3-(7-hydroxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162825176
(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
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
(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
2-(3,4,5-trihydroxyphenyl)-3-[(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]oxychromenylium-5,6,7-triol chloride
CID 14034148
(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,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
5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162944563
2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 74977048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC(OCC2OC(Oc3cc4c(cc3O)OCO4)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is YHYFHJSMULXPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O13/c1-6-12(21)14(23)16(25)18(30-6)27-4-11-13(22)15(24)17(26)19(32-11)31-8-3-10-9(2-7(8)20)28-5-29-10/h2-3,6,11-26H,4-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 462.40 g/mol, XLogP of -2.85, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75216085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).