CAS 223595-20-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1R)-1-methyl-2-trityl-1,3-dihydroisoindol-5-yl]-1,3,6,2-dioxazaborocane

2.1.2 InChI

InChI=1S/C32H33BN2O2/c1-25-31-18-17-30(33-36-21-19-34-20-22-37-33)23-26(31)24-35(25)32(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-18,23,25,34H,19-22,24H2,1H3/t25-/m1/s1

2.1.3 InChI Key

RQCOQFKQRXOKEP-RUZDIDTESA-N

2.1.4 Canonical SMILES

B1(OCCNCCO1)C2=CC3=C(C=C2)C(N(C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C

2.1.5 Isomeric SMILES

B1(OCCNCCO1)C2=CC3=C(C=C2)[C@H](N(C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 223595-20-8

2. 2-[(1r)-1-methyl-2-trityl-1,3-dihydroisoindol-5-yl]-1,3,6,2-dioxazaborocane

3. 2,3-dihydro-(1r)-methyl-5-(tetrahydro-4h-1,3,6,2-dioxazaborocin-2-yl)-2-(triphenylmethyl)-1h-isoindole

4. Schembl2902419

5. Dtxsid90945012

6. Zinc169976056

7. 595d208

8. 2-[(1r)-1-methyl-2-trityl-2,3-dihydro-1h-5-isoindolyl]-1,3,6,2-dioxazaborocane

9. 5-(1,3,6,2-dioxazaborocan-2-yl)-1-methyl-2-(triphenylmethyl)-2,3-dihydro-1h-isoindole

10. (1r)-5-(5,6,7,8-tetrahydro-4h-1,3,6,2-dioxazaborocine-2-yl)-1-methyl-2-tritylisoindoline

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₃BN₂O₂
Molecular Weight	488.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	488.2635085 g/mol
Monoisotopic Mass	488.2635085 g/mol
Topological Polar Surface Area	33.7 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	649
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 223595-20-8

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