6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin

C20H30O2 — CID 118477821

IUPAC6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c1OC1CCCCC1O2
InChIInChI=1S/C20H30O2/c1-19(2,3)13-11-12-14(20(4,5)6)18-17(13)21-15-9-7-8-10-16(15)22-18/h11-12,15-16H,7-10H2,1-6H3
InChIKeyNDDDUOIFMBRXFG-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.36
Rot. Bonds

About 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin

6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin (PubChem CID 118477821) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin.

Molecular Properties

Compound Name6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin
PubChem CID118477821
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c1OC1CCCCC1O2
InChIInChI=1S/C20H30O2/c1-19(2,3)13-11-12-14(20(4,5)6)18-17(13)21-15-9-7-8-10-16(15)22-18/h11-12,15-16H,7-10H2,1-6H3
InChIKeyNDDDUOIFMBRXFG-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin?
The IUPAC name of 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin (CID 118477821) is 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin.
What is the SMILES notation for 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin?
The canonical SMILES for 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin is CC(C)(C)c1ccc(C(C)(C)C)c2c1OC1CCCCC1O2.
What is the InChIKey of 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin?
The InChIKey is NDDDUOIFMBRXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-19(2,3)13-11-12-14(20(4,5)6)18-17(13)21-15-9-7-8-10-16(15)22-18/h11-12,15-16H,7-10H2,1-6H3.
What are the key properties of 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin?
6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin has a molecular weight of 302.46 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-ditert-butyl-1,2,3,4,4a,10a-hexahydrodibenzo-p-dioxin is sourced from PubChem (CID 118477821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).