2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol

C20H30O11 — CID 162842241

IUPAC2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol
SMILESCc1cccc(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)c1C(C)O
InChIInChI=1S/C20H30O11/c1-8-4-3-5-10(13(8)9(2)22)29-20-18(27)16(25)15(24)12(31-20)7-28-19-17(26)14(23)11(6-21)30-19/h3-5,9,11-12,14-27H,6-7H2,1-2H3
InChIKeyPXDOSYWBBWBWKZ-UHFFFAOYSA-N
MW446.45 g/mol
LogP-2.31
Rot. Bonds7

About 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol

2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol (PubChem CID 162842241) has the molecular formula C20H30O11 and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol
PubChem CID162842241
Molecular FormulaC20H30O11
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol
SMILESCc1cccc(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)c1C(C)O
InChIInChI=1S/C20H30O11/c1-8-4-3-5-10(13(8)9(2)22)29-20-18(27)16(25)15(24)12(31-20)7-28-19-17(26)14(23)11(6-21)30-19/h3-5,9,11-12,14-27H,6-7H2,1-2H3
InChIKeyPXDOSYWBBWBWKZ-UHFFFAOYSA-N
XLogP-2.31
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.45
LogP ≤ 5-2.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(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)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(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
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)phenoxy]oxane-3,4,5-triol
CID 85276690
acetonitrile;(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 70170998
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(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
(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,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol
CID 171124876
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol (CID 162842241) is 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol is Cc1cccc(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)c1C(C)O.
What is the InChIKey of 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol?
The InChIKey is PXDOSYWBBWBWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O11/c1-8-4-3-5-10(13(8)9(2)22)29-20-18(27)16(25)15(24)12(31-20)7-28-19-17(26)14(23)11(6-21)30-19/h3-5,9,11-12,14-27H,6-7H2,1-2H3.
What are the key properties of 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol?
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol has a molecular weight of 446.45 g/mol, XLogP of -2.31, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162842241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).