2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H26Cl2O12 — CID 163067634

IUPAC2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cl)c(O)cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c1Cl
InChIInChI=1S/C19H26Cl2O12/c1-5-10(20)6(23)2-7(11(5)21)31-19-17(29)15(27)13(25)9(33-19)4-30-18-16(28)14(26)12(24)8(3-22)32-18/h2,8-9,12-19,22-29H,3-4H2,1H3
InChIKeyKRXCLRUYQYGHHA-UHFFFAOYSA-N
MW517.31 g/mol
LogP-1.99
Rot. Bonds6

About 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163067634) has the molecular formula C19H26Cl2O12 and a molecular weight of 517.31 g/mol. Its IUPAC name is 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163067634
Molecular FormulaC19H26Cl2O12
Molecular Weight517.31 g/mol
Exact Mass516.08
IUPAC Name2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cl)c(O)cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c1Cl
InChIInChI=1S/C19H26Cl2O12/c1-5-10(20)6(23)2-7(11(5)21)31-19-17(29)15(27)13(25)9(33-19)4-30-18-16(28)14(26)12(24)8(3-22)32-18/h2,8-9,12-19,22-29H,3-4H2,1H3
InChIKeyKRXCLRUYQYGHHA-UHFFFAOYSA-N
XLogP-1.99
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.31
LogP ≤ 5-1.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163040185
(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
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 56670901
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 102283452
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101456183
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propanoate
CID 162977244
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163067634) is 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1c(Cl)c(O)cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c1Cl.
What is the InChIKey of 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KRXCLRUYQYGHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2O12/c1-5-10(20)6(23)2-7(11(5)21)31-19-17(29)15(27)13(25)9(33-19)4-30-18-16(28)14(26)12(24)8(3-22)32-18/h2,8-9,12-19,22-29H,3-4H2,1H3.
What are the key properties of 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 517.31 g/mol, XLogP of -1.99, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163067634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).