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

C19H27BrO11 — CID 66960669

IUPAC(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](C(O)[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/c20-8-4-2-1-3-7(8)6-29-19-15(27)12(24)14(26)18(31-19)16(28)17-13(25)11(23)10(22)9(5-21)30-17/h1-4,9-19,21-28H,5-6H2/t9-,10-,11+,12+,13-,14+,15-,16?,17-,18+,19+/m1/s1
InChIKeySJSDOTDJLYXLGS-XEYOROOUSA-N
MW511.32 g/mol
LogP-3.02
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66960669) has the molecular formula C19H27BrO11 and a molecular weight of 511.32 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID66960669
Molecular FormulaC19H27BrO11
Molecular Weight511.32 g/mol
Exact Mass510.07
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](C(O)[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/c20-8-4-2-1-3-7(8)6-29-19-15(27)12(24)14(26)18(31-19)16(28)17-13(25)11(23)10(22)9(5-21)30-17/h1-4,9-19,21-28H,5-6H2/t9-,10-,11+,12+,13-,14+,15-,16?,17-,18+,19+/m1/s1
InChIKeySJSDOTDJLYXLGS-XEYOROOUSA-N
XLogP-3.02
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 5-3.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66561949
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[2-(hydroxymethyl)furan-3-yl]methoxy]oxane-3,4,5-triol
CID 18652372
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-naphthalen-1-ylethoxy)oxane-3,4,5-triol
CID 100994417
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67303630
2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134862019

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66960669) is (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](C(O)[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,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SJSDOTDJLYXLGS-XEYOROOUSA-N. The full InChI is InChI=1S/C19H27BrO11/c20-8-4-2-1-3-7(8)6-29-19-15(27)12(24)14(26)18(31-19)16(28)17-13(25)11(23)10(22)9(5-21)30-17/h1-4,9-19,21-28H,5-6H2/t9-,10-,11+,12+,13-,14+,15-,16?,17-,18+,19+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 511.32 g/mol, XLogP of -3.02, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6S)-6-[(2-bromophenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66960669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).