4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol

C24H30O4 — CID 20626768

IUPAC4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol
SMILESCCC1(C)CC2(Oc3cc(O)ccc31)Oc1cc(O)ccc1C(C)(CC)C2C
InChIInChI=1S/C24H30O4/c1-6-22(4)14-24(27-20-12-16(25)8-10-18(20)22)15(3)23(5,7-2)19-11-9-17(26)13-21(19)28-24/h8-13,15,25-26H,6-7,14H2,1-5H3
InChIKeyAPGHNGWUXBPCHP-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.64
Rot. Bonds2

About 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol

4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol (PubChem CID 20626768) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol.

Molecular Properties

Compound Name4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol
PubChem CID20626768
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol
SMILESCCC1(C)CC2(Oc3cc(O)ccc31)Oc1cc(O)ccc1C(C)(CC)C2C
InChIInChI=1S/C24H30O4/c1-6-22(4)14-24(27-20-12-16(25)8-10-18(20)22)15(3)23(5,7-2)19-11-9-17(26)13-21(19)28-24/h8-13,15,25-26H,6-7,14H2,1-5H3
InChIKeyAPGHNGWUXBPCHP-UHFFFAOYSA-N
XLogP5.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol?
The IUPAC name of 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol (CID 20626768) is 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol.
What is the SMILES notation for 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol?
The canonical SMILES for 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol is CCC1(C)CC2(Oc3cc(O)ccc31)Oc1cc(O)ccc1C(C)(CC)C2C.
What is the InChIKey of 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol?
The InChIKey is APGHNGWUXBPCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-6-22(4)14-24(27-20-12-16(25)8-10-18(20)22)15(3)23(5,7-2)19-11-9-17(26)13-21(19)28-24/h8-13,15,25-26H,6-7,14H2,1-5H3.
What are the key properties of 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol?
4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol has a molecular weight of 382.50 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4'-diethyl-3',4,4'-trimethyl-2,2'-spirobi[3H-chromene]-7,7'-diol is sourced from PubChem (CID 20626768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).