(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol

C15H13BrO3 — CID 56599854

IUPAC(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol
SMILESO[C@@H]1CO[C@@H](C#CC#CBr)[C@H]1OCc1ccccc1
InChIInChI=1S/C15H13BrO3/c16-9-5-4-8-14-15(13(17)11-18-14)19-10-12-6-2-1-3-7-12/h1-3,6-7,13-15,17H,10-11H2/t13-,14+,15+/m1/s1
InChIKeyFEZTZYZKJWMVEW-ILXRZTDVSA-N
MW321.17 g/mol
LogP1.69
Rot. Bonds3

About (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol

(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol (PubChem CID 56599854) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol
PubChem CID56599854
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol
SMILESO[C@@H]1CO[C@@H](C#CC#CBr)[C@H]1OCc1ccccc1
InChIInChI=1S/C15H13BrO3/c16-9-5-4-8-14-15(13(17)11-18-14)19-10-12-6-2-1-3-7-12/h1-3,6-7,13-15,17H,10-11H2/t13-,14+,15+/m1/s1
InChIKeyFEZTZYZKJWMVEW-ILXRZTDVSA-N
XLogP1.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol
CID 56600059
(3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol
CID 56599853
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(3R,4R,5R)-5-(iodomethyl)-4-phenylmethoxyoxolan-3-ol
CID 10592798
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol?
The IUPAC name of (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol (CID 56599854) is (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol.
What is the SMILES notation for (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol?
The canonical SMILES for (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol is O[C@@H]1CO[C@@H](C#CC#CBr)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol?
The InChIKey is FEZTZYZKJWMVEW-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H13BrO3/c16-9-5-4-8-14-15(13(17)11-18-14)19-10-12-6-2-1-3-7-12/h1-3,6-7,13-15,17H,10-11H2/t13-,14+,15+/m1/s1.
What are the key properties of (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol?
(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol has a molecular weight of 321.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol is sourced from PubChem (CID 56599854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).