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

• ChemBase ID: 87093
• Molecular Formular: C21H24O4
• Molecular Mass: 340.41286
• Monoisotopic Mass: 340.16745925
• SMILES: Oc1cc2c(cc1O)C(CC12c2c(cc(c(c2)O)O)C(C1)(C)C)(C)C
• Canonical SMILES: CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C
• 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

NAMES AND DATABASE IDS

Names

• 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'-tetraol; 5,5',6,6'-Tetrahydroxy-3,3,3',3'-tetramethyl-1,1'-spirobisindane; 3,3,3′,3′-Tetramethyl-1,1′-spirobiindane-5,5′,6,6′-tetraol; 3,3,3',3'-TETRAMETHYL-1,1'-SPIROBI(INDAN)-5,5',6,6'-TETROL; 5,5',6,6'-Tetrahydroxy-3,3,3',3'-tetramethyl-1,1'-spirobisindane; 3,3,3′,3′-四甲基-1,1′-螺旋联吲哚-5,5′,6,6′-四醇; 5,5',6,6'-四羟基-3,3,3',3'-四甲基-1,1'-螺旋双茚满

Database IDs

• CAS Number: 77-08-7; 54689-99-5
• EC Number: 201-003-1
• MDL Number: MFCD00021235
• Beilstein Number: 2226231
• PubChem SID: 24863523; 162074209
• PubChem CID: 66162

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.7112765
• LogD (pH = 7.4): 4.70411
• Log P: 4.711368
• Molar Refractivity: 107.7623 cm^3
• Polarizability: 37.21431 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.1723795
• H Acceptors: 4
• H Donor: 4

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... SHBG(6462)

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C21H24O4
• Classification: Rare Derivatives of Natural Compounds

DETAILS

MP Biomedicals - 05204276

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 377791

Packaging
25 g in glass bottle