CAS 230299-05-5|(1R,2S,6S,8S)-2,9,9-trimethyl-4-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decane|Bis[(+)-pinanediolato]...

General Information

Structure

Molecular Formula

C₂₀H₃₂B₂O₄

Molecular Mass

358.08768

Exact Mass

358.2486703

Charge

InChI

InChI=1S/C20H32B2O4/c1-17(2)11-7-13(17)19(5)15(9-11)23-21(25-19)22-24-16-10-12-8-14(18(12,3)4)20(16,6)26-22/h11-16H,7-10H2,1-6H3/t11-,12+,13-,14-,15-,16+,19+,20+/m1/s1

InChIKey

VNEZFUGEQURPEN-DUKGFYTGSA-N

Canonic Smiles

C[C@@]12OB(O[C@@H]1C[C@H]1C[C@@H]2C1(C)C)B1O[C@@H]2[C@](O1)(C)[C@@H]1C[C@@H](C2)C1(C)C

Isomeric Smiles

O1B(B2O[C@@H]3[C@@](O2)([C@H]2C([C@@H](C2)C3)(C)C)C)O[C@@]2([C@H]1C[C@H]1C[C@@H]2C1(C)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.4798

LogD (pH = 7.4)

6.4798

Log P

6.4798

Molar Refractivity

88.9742

Polarizability

39.93023

Polar Surface Area

36.92

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1R,2S,6S,8S)-2,9,9-trimethyl-4-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decane

Synonyms

Bis[(+)-pinanediolato]diboron

IUPAC Traditional name

(1R,2S,6S,8S)-2,9,9-trimethyl-4-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decane

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties