2,2-bis(oxiran-2-yl)propyl diphenyl borate

C19H21BO5 — CID 57010200

IUPAC2,2-bis(oxiran-2-yl)propyl diphenyl borate
SMILESCC(COB(Oc1ccccc1)Oc1ccccc1)(C1CO1)C1CO1
InChIInChI=1S/C19H21BO5/c1-19(17-12-21-17,18-13-22-18)14-23-20(24-15-8-4-2-5-9-15)25-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3
InChIKeyQULBPHMMGUMWQU-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.95
Rot. Bonds9

About 2,2-bis(oxiran-2-yl)propyl diphenyl borate

2,2-bis(oxiran-2-yl)propyl diphenyl borate (PubChem CID 57010200) has the molecular formula C19H21BO5 and a molecular weight of 340.18 g/mol. Its IUPAC name is 2,2-bis(oxiran-2-yl)propyl diphenyl borate.

Molecular Properties

Compound Name2,2-bis(oxiran-2-yl)propyl diphenyl borate
PubChem CID57010200
Molecular FormulaC19H21BO5
Molecular Weight340.18 g/mol
Exact Mass340.15
IUPAC Name2,2-bis(oxiran-2-yl)propyl diphenyl borate
SMILESCC(COB(Oc1ccccc1)Oc1ccccc1)(C1CO1)C1CO1
InChIInChI=1S/C19H21BO5/c1-19(17-12-21-17,18-13-22-18)14-23-20(24-15-8-4-2-5-9-15)25-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3
InChIKeyQULBPHMMGUMWQU-UHFFFAOYSA-N
XLogP2.95
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1-phenoxybutan-2-yl)oxirane
CID 141209391
pentyl diphenyl borate
CID 67256400
(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
CID 11020033
CID 69028667
CID 69028667
CID 70442081
CID 70442081
ethoxybenzene;2-ethyloxirane
CID 160565923
2-(oxiran-2-yl)-1-phenylpropan-2-amine
CID 87554885
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
tert-butyl N-[2-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamate
CID 87172993
4-tert-butyl-2-phenyl-1,3-dioxolane
CID 13289090

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(oxiran-2-yl)propyl diphenyl borate?
The IUPAC name of 2,2-bis(oxiran-2-yl)propyl diphenyl borate (CID 57010200) is 2,2-bis(oxiran-2-yl)propyl diphenyl borate.
What is the SMILES notation for 2,2-bis(oxiran-2-yl)propyl diphenyl borate?
The canonical SMILES for 2,2-bis(oxiran-2-yl)propyl diphenyl borate is CC(COB(Oc1ccccc1)Oc1ccccc1)(C1CO1)C1CO1.
What is the InChIKey of 2,2-bis(oxiran-2-yl)propyl diphenyl borate?
The InChIKey is QULBPHMMGUMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO5/c1-19(17-12-21-17,18-13-22-18)14-23-20(24-15-8-4-2-5-9-15)25-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3.
What are the key properties of 2,2-bis(oxiran-2-yl)propyl diphenyl borate?
2,2-bis(oxiran-2-yl)propyl diphenyl borate has a molecular weight of 340.18 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(oxiran-2-yl)propyl diphenyl borate is sourced from PubChem (CID 57010200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).