4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol

C12H16O3 — CID 140928238

IUPAC4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol
SMILESCC(C)c1cc(O)c2ooc2c1C(C)C
InChIInChI=1S/C12H16O3/c1-6(2)8-5-9(13)11-12(15-14-11)10(8)7(3)4/h5-7,13H,1-4H3
InChIKeyDSJZJTOVGUDTCK-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.98
Rot. Bonds2

About 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol

4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol (PubChem CID 140928238) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol
PubChem CID140928238
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol
SMILESCC(C)c1cc(O)c2ooc2c1C(C)C
InChIInChI=1S/C12H16O3/c1-6(2)8-5-9(13)11-12(15-14-11)10(8)7(3)4/h5-7,13H,1-4H3
InChIKeyDSJZJTOVGUDTCK-UHFFFAOYSA-N
XLogP3.98
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
The IUPAC name of 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol (CID 140928238) is 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol.
What is the SMILES notation for 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
The canonical SMILES for 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol is CC(C)c1cc(O)c2ooc2c1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
The InChIKey is DSJZJTOVGUDTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-6(2)8-5-9(13)11-12(15-14-11)10(8)7(3)4/h5-7,13H,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol has a molecular weight of 208.26 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol is sourced from PubChem (CID 140928238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).