(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol

C12H15BrO4 — CID 66561949

IUPAC(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](Cc2ccccc2Br)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15BrO4/c13-8-4-2-1-3-7(8)5-9-11(15)12(16)10(6-14)17-9/h1-4,9-12,14-16H,5-6H2/t9-,10+,11-,12+/m0/s1
InChIKeyIWHNXNKXBLZRRB-WHOHXGKFSA-N
MW303.15 g/mol
LogP0.47
Rot. Bonds3

About (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66561949) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66561949
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](Cc2ccccc2Br)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15BrO4/c13-8-4-2-1-3-7(8)5-9-11(15)12(16)10(6-14)17-9/h1-4,9-12,14-16H,5-6H2/t9-,10+,11-,12+/m0/s1
InChIKeyIWHNXNKXBLZRRB-WHOHXGKFSA-N
XLogP0.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2-methoxyphenyl)methyl]oxane-3,4,5-triol
CID 25183839
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(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
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
2-[(2-bromophenyl)methyl]-1,3-dioxolane
CID 2756954
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66561949) is (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](Cc2ccccc2Br)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is IWHNXNKXBLZRRB-WHOHXGKFSA-N. The full InChI is InChI=1S/C12H15BrO4/c13-8-4-2-1-3-7(8)5-9-11(15)12(16)10(6-14)17-9/h1-4,9-12,14-16H,5-6H2/t9-,10+,11-,12+/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 303.15 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66561949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).