2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O9 — CID 75614524

IUPAC2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC(OC1OC(CO)C(O)C(O)C1O)C(O)c1ccc(O)cc1
InChIInChI=1S/C15H22O9/c16-5-9(11(19)7-1-3-8(18)4-2-7)23-15-14(22)13(21)12(20)10(6-17)24-15/h1-4,9-22H,5-6H2
InChIKeyNHBYOQPNAVRZAE-UHFFFAOYSA-N
MW346.33 g/mol
LogP-2.40
Rot. Bonds6

About 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 75614524) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID75614524
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC(OC1OC(CO)C(O)C(O)C1O)C(O)c1ccc(O)cc1
InChIInChI=1S/C15H22O9/c16-5-9(11(19)7-1-3-8(18)4-2-7)23-15-14(22)13(21)12(20)10(6-17)24-15/h1-4,9-22H,5-6H2
InChIKeyNHBYOQPNAVRZAE-UHFFFAOYSA-N
XLogP-2.40
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.33
LogP ≤ 5-2.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848590
(2S,3R,4S,5S,6R)-2-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848592
(2S,3R,4S,5S,6R)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848591
(3R,4S,5S,6R)-2-[1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163017935
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]oxane-3,4,5-triol
CID 24814098
3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
CID 91485925
(2S,3R,4R)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,5-tetrol
CID 91862445
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(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
1-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
CID 163046599
(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile
CID 162931466

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 75614524) is 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC(OC1OC(CO)C(O)C(O)C1O)C(O)c1ccc(O)cc1.
What is the InChIKey of 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NHBYOQPNAVRZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9/c16-5-9(11(19)7-1-3-8(18)4-2-7)23-15-14(22)13(21)12(20)10(6-17)24-15/h1-4,9-22H,5-6H2.
What are the key properties of 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 346.33 g/mol, XLogP of -2.40, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 75614524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).