(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol

C12H15BrO4 — CID 125469481

IUPAC(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H](Br)[C@@H]1O
InChIInChI=1S/C12H15BrO4/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-12,14-15H,6-7H2/t9-,10+,11+,12+/m1/s1
InChIKeyYSDLGIIFWAUNHX-RHYQMDGZSA-N
MW303.15 g/mol
LogP1.04
Rot. Bonds3

About (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol

(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol (PubChem CID 125469481) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
PubChem CID125469481
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H](Br)[C@@H]1O
InChIInChI=1S/C12H15BrO4/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-12,14-15H,6-7H2/t9-,10+,11+,12+/m1/s1
InChIKeyYSDLGIIFWAUNHX-RHYQMDGZSA-N
XLogP1.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
2-(4,5-dihydroxy-6-phenylmethoxyoxan-3-yl)oxyoxane-3,4,5-triol
CID 155889463
(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
CID 12002844
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(3R,4S,5S,6R)-2-phenylmethoxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163193773
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione
CID 101223208
(2R,3R,4R,5R)-2-phenylmethoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 56839704
(4aS,7S,8S,8aR)-1,4-diphenyl-7-phenylmethoxy-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-8-ol
CID 15851190
(4aR,7S,8R,8aS)-1,4-diphenyl-7-phenylmethoxy-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-8-ol
CID 15851191
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol (CID 125469481) is (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol is O[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H](Br)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol?
The InChIKey is YSDLGIIFWAUNHX-RHYQMDGZSA-N. The full InChI is InChI=1S/C12H15BrO4/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-12,14-15H,6-7H2/t9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol?
(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol has a molecular weight of 303.15 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol is sourced from PubChem (CID 125469481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).