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

C22H25BrO7 — CID 71110570

IUPAC(2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Br)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25BrO7/c1-11-13(6-12-2-3-16-17(7-12)29-5-4-28-16)8-14(9-15(11)23)22-21(27)20(26)19(25)18(10-24)30-22/h2-3,7-9,18-22,24-27H,4-6,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyUWCIREKYDCUMHK-BDHVOXNPSA-N
MW481.34 g/mol
LogP1.63
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110570) has the molecular formula C22H25BrO7 and a molecular weight of 481.34 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110570
Molecular FormulaC22H25BrO7
Molecular Weight481.34 g/mol
Exact Mass480.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Br)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25BrO7/c1-11-13(6-12-2-3-16-17(7-12)29-5-4-28-16)8-14(9-15(11)23)22-21(27)20(26)19(25)18(10-24)30-22/h2-3,7-9,18-22,24-27H,4-6,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyUWCIREKYDCUMHK-BDHVOXNPSA-N
XLogP1.63
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

Licogliflozin
CID 52913524
(2S,3R,4R,5S,6R)-2-(7-Bromo-6-(4-methoxybenzyl)-2,3-dihydro-1H-inden-4-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 71078475
(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078177
(2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078261
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473269
[4-[2-Bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol
CID 164621573
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate
CID 70907147
phosphoric acid (2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-4-ethyl-phenyl]-3,4,5-trihydroxy-tetrahydro-pyran-2-ylmethyl ester diethyl ester
CID 70907155
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110643
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110780
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110784
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 52913411

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110570) is (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1c(Br)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UWCIREKYDCUMHK-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H25BrO7/c1-11-13(6-12-2-3-16-17(7-12)29-5-4-28-16)8-14(9-15(11)23)22-21(27)20(26)19(25)18(10-24)30-22/h2-3,7-9,18-22,24-27H,4-6,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 481.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).