2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol

C17H26O7 — CID 162952479

IUPAC2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol
SMILESCC(C)(CCc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H26O7/c1-17(2,8-7-10-3-5-11(19)6-4-10)24-16-15(22)14(21)13(20)12(9-18)23-16/h3-6,12-16,18-22H,7-9H2,1-2H3
InChIKeyWMOAPGQHTURTAQ-UHFFFAOYSA-N
MW342.39 g/mol
LogP-0.08
Rot. Bonds6

About 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 162952479) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol
PubChem CID162952479
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol
SMILESCC(C)(CCc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H26O7/c1-17(2,8-7-10-3-5-11(19)6-4-10)24-16-15(22)14(21)13(20)12(9-18)23-16/h3-6,12-16,18-22H,7-9H2,1-2H3
InChIKeyWMOAPGQHTURTAQ-UHFFFAOYSA-N
XLogP-0.08
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
(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
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25115883
(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
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 102277188
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
CID 87182324
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol (CID 162952479) is 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol is CC(C)(CCc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is WMOAPGQHTURTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-17(2,8-7-10-3-5-11(19)6-4-10)24-16-15(22)14(21)13(20)12(9-18)23-16/h3-6,12-16,18-22H,7-9H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 342.39 g/mol, XLogP of -0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162952479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).