(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H27BrO11 — CID 71717241

IUPAC(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OCc3ccccc3Br)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H27BrO11/c20-9-4-2-1-3-8(9)6-28-18-17(27)15(25)13(23)11(31-18)7-29-19-16(26)14(24)12(22)10(5-21)30-19/h1-4,10-19,21-27H,5-7H2/t10-,11-,12+,13+,14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyJNJHLXAFEHAUSK-NMRPVKJPSA-N
MW511.32 g/mol
LogP-2.41
Rot. Bonds7

About (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71717241) has the molecular formula C19H27BrO11 and a molecular weight of 511.32 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71717241
Molecular FormulaC19H27BrO11
Molecular Weight511.32 g/mol
Exact Mass510.07
IUPAC Name(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OCc3ccccc3Br)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H27BrO11/c20-9-4-2-1-3-8(9)6-28-18-17(27)15(25)13(23)11(31-18)7-29-19-16(26)14(24)12(22)10(5-21)30-19/h1-4,10-19,21-27H,5-7H2/t10-,11-,12+,13+,14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyJNJHLXAFEHAUSK-NMRPVKJPSA-N
XLogP-2.41
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 5-2.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71717241) is (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OCc3ccccc3Br)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JNJHLXAFEHAUSK-NMRPVKJPSA-N. The full InChI is InChI=1S/C19H27BrO11/c20-9-4-2-1-3-8(9)6-28-18-17(27)15(25)13(23)11(31-18)7-29-19-16(26)14(24)12(22)10(5-21)30-19/h1-4,10-19,21-27H,5-7H2/t10-,11-,12+,13+,14-,15-,16-,17-,18+,19+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 511.32 g/mol, XLogP of -2.41, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71717241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).