2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H26O7S — CID 44546307

IUPAC2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(CCc2sccc2OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C20H26O7S/c1-2-25-13-6-3-12(4-7-13)5-8-16-14(9-10-28-16)26-20-19(24)18(23)17(22)15(11-21)27-20/h3-4,6-7,9-10,15,17-24H,2,5,8,11H2,1H3
InChIKeyHVODRLUIHJZZRQ-UHFFFAOYSA-N
MW410.49 g/mol
LogP1.11
Rot. Bonds8

About 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44546307) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID44546307
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Name2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(CCc2sccc2OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C20H26O7S/c1-2-25-13-6-3-12(4-7-13)5-8-16-14(9-10-28-16)26-20-19(24)18(23)17(22)15(11-21)27-20/h3-4,6-7,9-10,15,17-24H,2,5,8,11H2,1H3
InChIKeyHVODRLUIHJZZRQ-UHFFFAOYSA-N
XLogP1.11
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxy-5-methyloxane-3,4-diol
CID 56843246
2-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533901
6-(hydroxymethyl)-5-methoxy-2-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,4-diol
CID 71053335
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
(2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69013042
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)phenoxy]oxane-3,4,5-triol
CID 85276690
2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21045268
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44546307) is 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(CCc2sccc2OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HVODRLUIHJZZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S/c1-2-25-13-6-3-12(4-7-13)5-8-16-14(9-10-28-16)26-20-19(24)18(23)17(22)15(11-21)27-20/h3-4,6-7,9-10,15,17-24H,2,5,8,11H2,1H3.
What are the key properties of 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 410.49 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44546307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).