(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H25ClN2O7 — CID 46889734

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc5c(c4)OCCO5)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25ClN2O7/c26-17-4-1-14(25-24(32)23(31)22(30)21(12-29)35-25)9-15(17)10-16-3-5-18(28-27-16)13-2-6-19-20(11-13)34-8-7-33-19/h1-6,9,11,21-25,29-32H,7-8,10,12H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeySOYYFQTUYHOTJP-RXFVIIJJSA-N
MW500.94 g/mol
LogP1.67
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46889734) has the molecular formula C25H25ClN2O7 and a molecular weight of 500.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46889734
Molecular FormulaC25H25ClN2O7
Molecular Weight500.94 g/mol
Exact Mass500.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc5c(c4)OCCO5)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25ClN2O7/c26-17-4-1-14(25-24(32)23(31)22(30)21(12-29)35-25)9-15(17)10-16-3-5-18(28-27-16)13-2-6-19-20(11-13)34-8-7-33-19/h1-6,9,11,21-25,29-32H,7-8,10,12H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeySOYYFQTUYHOTJP-RXFVIIJJSA-N
XLogP1.67
TPSA134.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-[[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46889733
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70857330
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52914178
1-[6-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 52914182
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70897602
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229240
2-[4-chloro-3-[(5-chloro-2-pyridinyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178527
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-benzodioxole-2,3'-oxolane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539866
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-2-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229314

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46889734) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc5c(c4)OCCO5)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SOYYFQTUYHOTJP-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H25ClN2O7/c26-17-4-1-14(25-24(32)23(31)22(30)21(12-29)35-25)9-15(17)10-16-3-5-18(28-27-16)13-2-6-19-20(11-13)34-8-7-33-19/h1-6,9,11,21-25,29-32H,7-8,10,12H2/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 500.94 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46889734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).