(1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]

C21H24O2 — CID 157230569

IUPAC(1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]
SMILESCC[C@@H]1OC2(O[C@@H](CC)c3cccc(C)c32)c2c(C)cccc21
InChIInChI=1S/C21H24O2/c1-5-17-15-11-7-9-13(3)19(15)21(22-17)20-14(4)10-8-12-16(20)18(6-2)23-21/h7-12,17-18H,5-6H2,1-4H3/t17-,18-,21?/m0/s1
InChIKeyAUAZQOKMIHRMTH-GAOSQQNJSA-N
MW308.42 g/mol
LogP5.47
Rot. Bonds2

About (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]

(1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran] (PubChem CID 157230569) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran].

Molecular Properties

Compound Name(1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]
PubChem CID157230569
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]
SMILESCC[C@@H]1OC2(O[C@@H](CC)c3cccc(C)c32)c2c(C)cccc21
InChIInChI=1S/C21H24O2/c1-5-17-15-11-7-9-13(3)19(15)21(22-17)20-14(4)10-8-12-16(20)18(6-2)23-21/h7-12,17-18H,5-6H2,1-4H3/t17-,18-,21?/m0/s1
InChIKeyAUAZQOKMIHRMTH-GAOSQQNJSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]?
The IUPAC name of (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran] (CID 157230569) is (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran].
What is the SMILES notation for (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]?
The canonical SMILES for (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran] is CC[C@@H]1OC2(O[C@@H](CC)c3cccc(C)c32)c2c(C)cccc21.
What is the InChIKey of (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]?
The InChIKey is AUAZQOKMIHRMTH-GAOSQQNJSA-N. The full InChI is InChI=1S/C21H24O2/c1-5-17-15-11-7-9-13(3)19(15)21(22-17)20-14(4)10-8-12-16(20)18(6-2)23-21/h7-12,17-18H,5-6H2,1-4H3/t17-,18-,21?/m0/s1.
What are the key properties of (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran]?
(1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran] has a molecular weight of 308.42 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S)-1,1'-diethyl-4,4'-dimethyl-3,3'-spirobi[1H-2-benzofuran] is sourced from PubChem (CID 157230569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).