6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one

C14H18O4 — CID 172614119

IUPAC6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc(C(C)(C)C)c(O)cc2O1
InChIInChI=1S/C14H18O4/c1-13(2,3)9-6-8-11(7-10(9)15)17-14(4,5)18-12(8)16/h6-7,15H,1-5H3
InChIKeyUGKKRXVRTMZIKB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.97
Rot. Bonds

About 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one

6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 172614119) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID172614119
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc(C(C)(C)C)c(O)cc2O1
InChIInChI=1S/C14H18O4/c1-13(2,3)9-6-8-11(7-10(9)15)17-14(4,5)18-12(8)16/h6-7,15H,1-5H3
InChIKeyUGKKRXVRTMZIKB-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

delta9-Tetrahydrocannabinolic acid
CID 98523
Alternariol
CID 5359485
Sophoraflavanone B
CID 480764
Bavachinin
CID 10337211
Alternariol monomethyl ether
CID 5360741
(+-)-Dihydrodaidzein
CID 176907
Dihydrogenistein
CID 9838356
Urolithin B
CID 5380406
Morusin
CID 5281671
Sophoraflavanone G
CID 72936
Lecanoric Acid
CID 99613
Glabranin
CID 124049

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one (CID 172614119) is 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one is CC1(C)OC(=O)c2cc(C(C)(C)C)c(O)cc2O1.
What is the InChIKey of 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is UGKKRXVRTMZIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2,3)9-6-8-11(7-10(9)15)17-14(4,5)18-12(8)16/h6-7,15H,1-5H3.
What are the key properties of 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one?
6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 250.29 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 172614119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).