2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane

C26H29BBrO3- — CID 135048698

IUPAC2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane
SMILESCC1(C)O[B-](CBr)(OC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H29BBrO3/c1-24(2)25(3,4)30-27(20-28,29-24)31-26(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,20H2,1-4H3/q-1
InChIKeyAQMOSOPOKJWBHV-UHFFFAOYSA-N
MW480.23 g/mol
LogP6.47
Rot. Bonds6

About 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane

2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane (PubChem CID 135048698) has the molecular formula C26H29BBrO3- and a molecular weight of 480.23 g/mol. Its IUPAC name is 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane.

Molecular Properties

Compound Name2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane
PubChem CID135048698
Molecular FormulaC26H29BBrO3-
Molecular Weight480.23 g/mol
Exact Mass479.14
IUPAC Name2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane
SMILESCC1(C)O[B-](CBr)(OC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H29BBrO3/c1-24(2)25(3,4)30-27(20-28,29-24)31-26(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,20H2,1-4H3/q-1
InChIKeyAQMOSOPOKJWBHV-UHFFFAOYSA-N
XLogP6.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.23
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane?
The IUPAC name of 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane (CID 135048698) is 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane.
What is the SMILES notation for 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane?
The canonical SMILES for 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane is CC1(C)O[B-](CBr)(OC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane?
The InChIKey is AQMOSOPOKJWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BBrO3/c1-24(2)25(3,4)30-27(20-28,29-24)31-26(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,20H2,1-4H3/q-1.
What are the key properties of 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane?
2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane has a molecular weight of 480.23 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4,4,5,5-tetramethyl-2-trityloxy-1,3-dioxa-2-boranuidacyclopentane is sourced from PubChem (CID 135048698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).