1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol

C21H28O2 — CID 133081875

IUPAC1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)C3C=CC(O)=CC32)C2C=C(O)C=CC21
InChIInChI=1S/C21H28O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,15-18,22-23H,11-12H2,1-4H3
InChIKeyDIQLMURKXNKOCO-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.32
Rot. Bonds

About 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol

1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol (PubChem CID 133081875) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol.

Molecular Properties

Compound Name1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol
PubChem CID133081875
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)C3C=CC(O)=CC32)C2C=C(O)C=CC21
InChIInChI=1S/C21H28O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,15-18,22-23H,11-12H2,1-4H3
InChIKeyDIQLMURKXNKOCO-UHFFFAOYSA-N
XLogP5.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol?
The IUPAC name of 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol (CID 133081875) is 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol.
What is the SMILES notation for 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol?
The canonical SMILES for 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol is CC1(C)CC2(CC(C)(C)C3C=CC(O)=CC32)C2C=C(O)C=CC21.
What is the InChIKey of 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol?
The InChIKey is DIQLMURKXNKOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,15-18,22-23H,11-12H2,1-4H3.
What are the key properties of 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol?
1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol has a molecular weight of 312.45 g/mol, XLogP of 5.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1'-tetramethyl-3,3'-spirobi[3a,7a-dihydro-2H-indene]-5,5'-diol is sourced from PubChem (CID 133081875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).