(3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol

C15H22O7 — CID 25114738

IUPAC(3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCOc1ccc(C(O)C[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H22O7/c1-21-9-4-2-8(3-5-9)11(17)6-10-13(18)14(19)12(7-16)22-15(10)20/h2-5,10-20H,6-7H2,1H3/t10-,11?,12-,13-,14-,15?/m1/s1
InChIKeyAZOGSVQNASWDQH-FUISWQSKSA-N
MW314.33 g/mol
LogP-0.83
Rot. Bonds5

About (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol

(3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 25114738) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID25114738
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCOc1ccc(C(O)C[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H22O7/c1-21-9-4-2-8(3-5-9)11(17)6-10-13(18)14(19)12(7-16)22-15(10)20/h2-5,10-20H,6-7H2,1H3/t10-,11?,12-,13-,14-,15?/m1/s1
InChIKeyAZOGSVQNASWDQH-FUISWQSKSA-N
XLogP-0.83
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25114740
(2R,3R,4R,5S,6S)-2-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598317
(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598314
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10569441
(2S,3S,4R,5R,6S)-2-[(1R,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124903539
(2R,3S,4R,5S,6S)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26117972
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 23277003
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
CID 69135577
(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11992825
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 25114738) is (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol is COc1ccc(C(O)C[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is AZOGSVQNASWDQH-FUISWQSKSA-N. The full InChI is InChI=1S/C15H22O7/c1-21-9-4-2-8(3-5-9)11(17)6-10-13(18)14(19)12(7-16)22-15(10)20/h2-5,10-20H,6-7H2,1H3/t10-,11?,12-,13-,14-,15?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 314.33 g/mol, XLogP of -0.83, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 25114738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).