(2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H26N2O9 — CID 136865861

IUPAC(2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H26N2O9/c1-2-11-5-13(20-14(8-25-26-20)12-3-4-16-18(6-12)33-10-32-16)15(28)7-17(11)34-24-23(31)22(30)21(29)19(9-27)35-24/h3-8,19,21-24,27-31H,2,9-10H2,1H3,(H,25,26)/t19-,21+,22+,23-,24-/m0/s1
InChIKeyGWCQPUMHZWNQBC-QJRASEFVSA-N
MW486.48 g/mol
LogP0.92
Rot. Bonds6

About (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 136865861) has the molecular formula C24H26N2O9 and a molecular weight of 486.48 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID136865861
Molecular FormulaC24H26N2O9
Molecular Weight486.48 g/mol
Exact Mass486.16
IUPAC Name(2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H26N2O9/c1-2-11-5-13(20-14(8-25-26-20)12-3-4-16-18(6-12)33-10-32-16)15(28)7-17(11)34-24-23(31)22(30)21(29)19(9-27)35-24/h3-8,19,21-24,27-31H,2,9-10H2,1H3,(H,25,26)/t19-,21+,22+,23-,24-/m0/s1
InChIKeyGWCQPUMHZWNQBC-QJRASEFVSA-N
XLogP0.92
TPSA166.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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
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
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one
CID 162025952
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
CID 3401002
7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10907103
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
(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-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21045261
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
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 162959825
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one
CID 163103945

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 136865861) is (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GWCQPUMHZWNQBC-QJRASEFVSA-N. The full InChI is InChI=1S/C24H26N2O9/c1-2-11-5-13(20-14(8-25-26-20)12-3-4-16-18(6-12)33-10-32-16)15(28)7-17(11)34-24-23(31)22(30)21(29)19(9-27)35-24/h3-8,19,21-24,27-31H,2,9-10H2,1H3,(H,25,26)/t19-,21+,22+,23-,24-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 486.48 g/mol, XLogP of 0.92, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 136865861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).