1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine

C24H33AlO3 — CID 22607044

IUPAC1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
SMILESCO[Al]1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C23H32O2.CH3O.Al/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8;1-2;/h9-12,24-25H,13H2,1-8H3;1H3;/q;-1;+3/p-2
InChIKeyBEYIVTRTLOQJQA-UHFFFAOYSA-L
MW396.51 g/mol
LogP5.89
Rot. Bonds1

About 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine

1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine (PubChem CID 22607044) has the molecular formula C24H33AlO3 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine.

Molecular Properties

Compound Name1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
PubChem CID22607044
Molecular FormulaC24H33AlO3
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
SMILESCO[Al]1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C23H32O2.CH3O.Al/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8;1-2;/h9-12,24-25H,13H2,1-8H3;1H3;/q;-1;+3/p-2
InChIKeyBEYIVTRTLOQJQA-UHFFFAOYSA-L
XLogP5.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine?
The IUPAC name of 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine (CID 22607044) is 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine.
What is the SMILES notation for 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine?
The canonical SMILES for 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine is CO[Al]1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine?
The InChIKey is BEYIVTRTLOQJQA-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32O2.CH3O.Al/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8;1-2;/h9-12,24-25H,13H2,1-8H3;1H3;/q;-1;+3/p-2.
What are the key properties of 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine?
1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine has a molecular weight of 396.51 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine is sourced from PubChem (CID 22607044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).