CAS 77-08-7|CAS 54689-99-5|3,3,3',3'-tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6'-tetrol|3,3,3',3'-tetramethyl-2H,2'H-1,1'-spirobi[indene]-5,5',6,6'-tetrol|3,3,3',3'-Tetramethyl-1...

General Information

Structure

Molecular Formula

C₂₁H₂₄O₄

Molecular Mass

340.41286

Exact Mass

340.16745925

Charge

InChI

InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3

InChIKey

POFMQEVZKZVAPQ-UHFFFAOYSA-N

Canonic Smiles

CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C

Isomeric Smiles

Oc1cc2c(cc1O)C(CC12c2c(cc(c(c2)O)O)C(C1)(C)C)(C)C

Calculated Properties

JChem

Acid pKa

9.1723795

H Acceptors

H Donor

LogD (pH = 5.5)

4.7112765

LogD (pH = 7.4)

4.70411

Log P

4.711368

Molar Refractivity

107.7623

Polarizability

37.21431

Polar Surface Area

80.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3,3,3',3'-tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6'-tetrol

IUPAC Traditional name

3,3,3',3'-tetramethyl-2H,2'H-1,1'-spirobi[indene]-5,5',6,6'-tetrol

Synonyms

3,3,3',3'-Tetramethyl-1,1'-spirobisindane-5,5',6,6'-tetraol5,5',6,6'-Tetrahydroxy-3,3,3',3'-tetramethyl-1,1'-spirobisindane3,3,3',3'-TETRAMETHYL-1,1'-SPIROBI(INDAN)-5,5',6,6'-TETROL3,3,3′,3′-四甲基-1,1′-螺旋联吲哚-5,5′,6,6′-四醇3,3,3′,3′-Tetramethyl-1,1′-spirobiindane-5,5′,6,6′-tetraol5,5',6,6'-Tetrahydroxy-3,3,3',3'-tetramethyl-1,1'-spirobisindane5,5',6,6'-四羟基-3,3,3',3'-四甲基-1,1'-螺旋双茚满

Names and Identifiers

Registration numbers

Beilstein Number

EC Number

CAS Number

MDL Number

PubChem SID