methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate

C28H29BrO7 — CID 10698043

IUPACmethyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1Br
InChIInChI=1S/C28H29BrO7/c1-32-27(30)28(31)25(29)23(33-17-20-11-5-2-6-12-20)24(34-18-21-13-7-3-8-14-21)26(36-28)35-19-22-15-9-4-10-16-22/h2-16,23-26,31H,17-19H2,1H3/t23-,24-,25+,26-,28-/m1/s1
InChIKeyQKUAXCFLOGBLDU-JBMSBTKCSA-N
MW557.44 g/mol
LogP4.36
Rot. Bonds10

About methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate (PubChem CID 10698043) has the molecular formula C28H29BrO7 and a molecular weight of 557.44 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
PubChem CID10698043
Molecular FormulaC28H29BrO7
Molecular Weight557.44 g/mol
Exact Mass556.11
IUPAC Namemethyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1Br
InChIInChI=1S/C28H29BrO7/c1-32-27(30)28(31)25(29)23(33-17-20-11-5-2-6-12-20)24(34-18-21-13-7-3-8-14-21)26(36-28)35-19-22-15-9-4-10-16-22/h2-16,23-26,31H,17-19H2,1H3/t23-,24-,25+,26-,28-/m1/s1
InChIKeyQKUAXCFLOGBLDU-JBMSBTKCSA-N
XLogP4.36
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 10791229
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 102063357
methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 10505691
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
methyl (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 10866031
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
2-methoxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanone
CID 71619662
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate (CID 10698043) is methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@]1(O)O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1Br.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is QKUAXCFLOGBLDU-JBMSBTKCSA-N. The full InChI is InChI=1S/C28H29BrO7/c1-32-27(30)28(31)25(29)23(33-17-20-11-5-2-6-12-20)24(34-18-21-13-7-3-8-14-21)26(36-28)35-19-22-15-9-4-10-16-22/h2-16,23-26,31H,17-19H2,1H3/t23-,24-,25+,26-,28-/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 557.44 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 10698043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).