2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol

C15H22O6 — CID 75181127

IUPAC2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol
SMILESOc1ccc(CCC(O)CC2OCC(O)C(O)C2O)cc1
InChIInChI=1S/C15H22O6/c16-10-4-1-9(2-5-10)3-6-11(17)7-13-15(20)14(19)12(18)8-21-13/h1-2,4-5,11-20H,3,6-8H2
InChIKeyRWEZQYLNFIVBNA-UHFFFAOYSA-N
MW298.33 g/mol
LogP-0.44
Rot. Bonds5

About 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol

2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol (PubChem CID 75181127) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol
PubChem CID75181127
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol
SMILESOc1ccc(CCC(O)CC2OCC(O)C(O)C2O)cc1
InChIInChI=1S/C15H22O6/c16-10-4-1-9(2-5-10)3-6-11(17)7-13-15(20)14(19)12(18)8-21-13/h1-2,4-5,11-20H,3,6-8H2
InChIKeyRWEZQYLNFIVBNA-UHFFFAOYSA-N
XLogP-0.44
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5R)-2-(2-hydroxy-4-phenylbutyl)oxane-3,4,5-triol
CID 66823010
(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70651319
2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol
CID 123561847
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
CID 11034432
[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone
CID 162989758
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 5288396
2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol
CID 123753142
(2R,3S,4S,5S,6S)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162963247
(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 74203441
(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
CID 70507894

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol?
The IUPAC name of 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol (CID 75181127) is 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol is Oc1ccc(CCC(O)CC2OCC(O)C(O)C2O)cc1.
What is the InChIKey of 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol?
The InChIKey is RWEZQYLNFIVBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c16-10-4-1-9(2-5-10)3-6-11(17)7-13-15(20)14(19)12(18)8-21-13/h1-2,4-5,11-20H,3,6-8H2.
What are the key properties of 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol?
2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol has a molecular weight of 298.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol is sourced from PubChem (CID 75181127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).