[(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate

C15H19BrO6 — CID 160818998

IUPAC[(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CO)O[C@H](Br)C(OCc2ccccc2)C1O
InChIInChI=1S/C15H19BrO6/c1-9(18)21-13-11(7-17)22-15(16)14(12(13)19)20-8-10-5-3-2-4-6-10/h2-6,11-15,17,19H,7-8H2,1H3/t11?,12?,13-,14?,15+/m1/s1
InChIKeySFHCHYHAYQSARQ-CVJJFLFCSA-N
MW375.22 g/mol
LogP0.98
Rot. Bonds5

About [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate

[(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 160818998) has the molecular formula C15H19BrO6 and a molecular weight of 375.22 g/mol. Its IUPAC name is [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID160818998
Molecular FormulaC15H19BrO6
Molecular Weight375.22 g/mol
Exact Mass374.04
IUPAC Name[(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CO)O[C@H](Br)C(OCc2ccccc2)C1O
InChIInChI=1S/C15H19BrO6/c1-9(18)21-13-11(7-17)22-15(16)14(12(13)19)20-8-10-5-3-2-4-6-10/h2-6,11-15,17,19H,7-8H2,1H3/t11?,12?,13-,14?,15+/m1/s1
InChIKeySFHCHYHAYQSARQ-CVJJFLFCSA-N
XLogP0.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 58747870
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-yl] acetate
CID 10260214
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate (CID 160818998) is [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@@H]1C(CO)O[C@H](Br)C(OCc2ccccc2)C1O.
What is the InChIKey of [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is SFHCHYHAYQSARQ-CVJJFLFCSA-N. The full InChI is InChI=1S/C15H19BrO6/c1-9(18)21-13-11(7-17)22-15(16)14(12(13)19)20-8-10-5-3-2-4-6-10/h2-6,11-15,17,19H,7-8H2,1H3/t11?,12?,13-,14?,15+/m1/s1.
What are the key properties of [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate?
[(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 375.22 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 160818998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).