2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H22O8S — CID 21045261

IUPAC2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccsc2/C=C/Cc2ccc3c(c2)OCO3)C(O)C(O)C1O
InChIInChI=1S/C20H22O8S/c21-9-15-17(22)18(23)19(24)20(28-15)27-13-6-7-29-16(13)3-1-2-11-4-5-12-14(8-11)26-10-25-12/h1,3-8,15,17-24H,2,9-10H2/b3-1+
InChIKeyUQHMBXPPJQMOPI-HNQUOIGGSA-N
MW422.46 g/mol
LogP0.91
Rot. Bonds6

About 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 21045261) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID21045261
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Name2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccsc2/C=C/Cc2ccc3c(c2)OCO3)C(O)C(O)C1O
InChIInChI=1S/C20H22O8S/c21-9-15-17(22)18(23)19(24)20(28-15)27-13-6-7-29-16(13)3-1-2-11-4-5-12-14(8-11)26-10-25-12/h1,3-8,15,17-24H,2,9-10H2/b3-1+
InChIKeyUQHMBXPPJQMOPI-HNQUOIGGSA-N
XLogP0.91
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 98277435
2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162895346
1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
CID 68739070
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 4001266
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(R)-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 163012632
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 6572659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 21045261) is 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Oc2ccsc2/C=C/Cc2ccc3c(c2)OCO3)C(O)C(O)C1O.
What is the InChIKey of 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UQHMBXPPJQMOPI-HNQUOIGGSA-N. The full InChI is InChI=1S/C20H22O8S/c21-9-15-17(22)18(23)19(24)20(28-15)27-13-6-7-29-16(13)3-1-2-11-4-5-12-14(8-11)26-10-25-12/h1,3-8,15,17-24H,2,9-10H2/b3-1+.
What are the key properties of 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.46 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 21045261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).