(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol

C22H24F2O7 — CID 146246666

IUPAC(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24F2O7/c1-11-6-15(26)14(20-19(27)21(28)22(23,24)18(10-25)31-20)9-13(11)7-12-2-3-16-17(8-12)30-5-4-29-16/h2-3,6,8-9,18-21,25-28H,4-5,7,10H2,1H3/t18-,19+,20+,21-/m1/s1
InChIKeyXHUQCKJEYNTAMH-IVAOSVALSA-N
MW438.42 g/mol
LogP1.85
Rot. Bonds4

About (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 146246666) has the molecular formula C22H24F2O7 and a molecular weight of 438.42 g/mol. Its IUPAC name is (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID146246666
Molecular FormulaC22H24F2O7
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24F2O7/c1-11-6-15(26)14(20-19(27)21(28)22(23,24)18(10-25)31-20)9-13(11)7-12-2-3-16-17(8-12)30-5-4-29-16/h2-3,6,8-9,18-21,25-28H,4-5,7,10H2,1H3/t18-,19+,20+,21-/m1/s1
InChIKeyXHUQCKJEYNTAMH-IVAOSVALSA-N
XLogP1.85
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 146249892
(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 71110873
6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol
CID 146250110
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
CID 144801640
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 146249897
2-[4-chloro-3-[(4-chlorophenyl)methyl]phenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 70986868
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71502482
[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone
CID 163365382
(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
CID 170242422
5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol
CID 70986881

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 146246666) is (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol is Cc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is XHUQCKJEYNTAMH-IVAOSVALSA-N. The full InChI is InChI=1S/C22H24F2O7/c1-11-6-15(26)14(20-19(27)21(28)22(23,24)18(10-25)31-20)9-13(11)7-12-2-3-16-17(8-12)30-5-4-29-16/h2-3,6,8-9,18-21,25-28H,4-5,7,10H2,1H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 438.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 146246666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).