CAS 165881-36-7|(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane|(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane|4-...

General Information

Structure

Molecular Formula

C₁₄H₂₄BBrO₂

Molecular Mass

315.05416

Exact Mass

314.10527241

Charge

InChI

InChI=1S/C14H24BBrO2/c1-13(2)10-8-11(13)14(3)12(9-10)17-15(18-14)6-4-5-7-16/h10-12H,4-9H2,1-3H3/t10?,11?,12-,14+/m1/s1

InChIKey

DQGAIMVYOVPBSD-YZVRNYIASA-N

Canonic Smiles

BrCCCCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C

Isomeric Smiles

[C@@]12([C@@H]3C([C@@H](C3)C[C@H]1OB(O2)CCCCBr)(C)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.4461

LogD (pH = 7.4)

4.4461

Log P

4.4461

Molar Refractivity

72.0326

Polarizability

30.34

Polar Surface Area

18.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane (1S,2S,6R,8S)-4-(4-bromobutyl)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decane (1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decane

IUPAC name

Synonyms

4-Bromobutaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester4-Bromobutylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester4-溴丁基硼酸 (1S,2S,3R,5S)-(+)-2,3-频哪酯(1S,2S,3R,5S)-(+)-2,3-Pinanediol 4-bromobutylboronate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties