2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H25BO4 — CID 164510822

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC(C4COc5ccccc5O4)(C2)C3)OC1(C)C
InChIInChI=1S/C19H25BO4/c1-16(2)17(3,4)24-20(23-16)19-10-18(11-19,12-19)15-9-21-13-7-5-6-8-14(13)22-15/h5-8,15H,9-12H2,1-4H3
InChIKeyNDMCFGIADALCMG-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.84
Rot. Bonds2

About 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164510822) has the molecular formula C19H25BO4 and a molecular weight of 328.22 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164510822
Molecular FormulaC19H25BO4
Molecular Weight328.22 g/mol
Exact Mass328.18
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC(C4COc5ccccc5O4)(C2)C3)OC1(C)C
InChIInChI=1S/C19H25BO4/c1-16(2)17(3,4)24-20(23-16)19-10-18(11-19,12-19)15-9-21-13-7-5-6-8-14(13)22-15/h5-8,15H,9-12H2,1-4H3
InChIKeyNDMCFGIADALCMG-UHFFFAOYSA-N
XLogP3.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510866
4,4,5,5-tetramethyl-2-[3-(1-phenylcyclopropyl)-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510813
(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
4,4,5,5-tetramethyl-2-[(1S,2R)-1-methyl-2-phenylcyclopropyl]-1,3,2-dioxaborolane
CID 178201203
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 163323617
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
1-(2,3-dihydro-1,4-benzodioxin-3-yl)piperidine
CID 54425684
3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 70581515
3-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 84666894
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
2-(2,3-dihydro-1,4-benzodioxin-3-yl)propan-2-ol
CID 84665334

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164510822) is 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C23CC(C4COc5ccccc5O4)(C2)C3)OC1(C)C.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NDMCFGIADALCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO4/c1-16(2)17(3,4)24-20(23-16)19-10-18(11-19,12-19)15-9-21-13-7-5-6-8-14(13)22-15/h5-8,15H,9-12H2,1-4H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 328.22 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164510822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).