2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol

C14H19BrO4 — CID 14262082

IUPAC2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol
SMILESCO[C@@H]1O[C@@H](CCO)[C@H](Br)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H19BrO4/c1-17-14-13(12(15)11(19-14)7-8-16)18-9-10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyZVBSRCIHLUREFT-IGQOVBAYSA-N
MW331.21 g/mol
LogP2.09
Rot. Bonds6

About 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol

2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol (PubChem CID 14262082) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol
PubChem CID14262082
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol
SMILESCO[C@@H]1O[C@@H](CCO)[C@H](Br)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H19BrO4/c1-17-14-13(12(15)11(19-14)7-8-16)18-9-10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyZVBSRCIHLUREFT-IGQOVBAYSA-N
XLogP2.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propanoic acid
CID 100978536
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)-3-phenylmethoxyoxane
CID 70289541

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol?
The IUPAC name of 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol (CID 14262082) is 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol.
What is the SMILES notation for 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol?
The canonical SMILES for 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol is CO[C@@H]1O[C@@H](CCO)[C@H](Br)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol?
The InChIKey is ZVBSRCIHLUREFT-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-17-14-13(12(15)11(19-14)7-8-16)18-9-10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol?
2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol has a molecular weight of 331.21 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol is sourced from PubChem (CID 14262082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).