(2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane

C64H55BrO5 — CID 99661391

IUPAC(2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane
SMILESCO[C@H]1O[C@@H](CBr)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H55BrO5/c1-66-61-60(70-64(54-41-23-8-24-42-54,55-43-25-9-26-44-55)56-45-27-10-28-46-56)59(69-63(51-35-17-5-18-36-51,52-37-19-6-20-38-52)53-39-21-7-22-40-53)58(57(47-65)67-61)68-62(48-29-11-2-12-30-48,49-31-13-3-14-32-49)50-33-15-4-16-34-50/h2-46,57-61H,47H2,1H3/t57-,58+,59+,60-,61-/m0/s1
InChIKeyZJEJBLWGAZBXNH-XLYJHUFYSA-N
MW984.04 g/mol
LogP13.88
Rot. Bonds17

About (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane

(2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane (PubChem CID 99661391) has the molecular formula C64H55BrO5 and a molecular weight of 984.04 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane
PubChem CID99661391
Molecular FormulaC64H55BrO5
Molecular Weight984.04 g/mol
Exact Mass982.32
IUPAC Name(2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane
SMILESCO[C@H]1O[C@@H](CBr)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H55BrO5/c1-66-61-60(70-64(54-41-23-8-24-42-54,55-43-25-9-26-44-55)56-45-27-10-28-46-56)59(69-63(51-35-17-5-18-36-51,52-37-19-6-20-38-52)53-39-21-7-22-40-53)58(57(47-65)67-61)68-62(48-29-11-2-12-30-48,49-31-13-3-14-32-49)50-33-15-4-16-34-50/h2-46,57-61H,47H2,1H3/t57-,58+,59+,60-,61-/m0/s1
InChIKeyZJEJBLWGAZBXNH-XLYJHUFYSA-N
XLogP13.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.04
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane?
The IUPAC name of (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane (CID 99661391) is (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane is CO[C@H]1O[C@@H](CBr)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane?
The InChIKey is ZJEJBLWGAZBXNH-XLYJHUFYSA-N. The full InChI is InChI=1S/C64H55BrO5/c1-66-61-60(70-64(54-41-23-8-24-42-54,55-43-25-9-26-44-55)56-45-27-10-28-46-56)59(69-63(51-35-17-5-18-36-51,52-37-19-6-20-38-52)53-39-21-7-22-40-53)58(57(47-65)67-61)68-62(48-29-11-2-12-30-48,49-31-13-3-14-32-49)50-33-15-4-16-34-50/h2-46,57-61H,47H2,1H3/t57-,58+,59+,60-,61-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane?
(2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane has a molecular weight of 984.04 g/mol, XLogP of 13.88, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-(bromomethyl)-6-methoxy-3,4,5-tritrityloxyoxane is sourced from PubChem (CID 99661391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).