2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol

C23H25F3O3 — CID 12071759

IUPAC2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol
SMILESCC1(C)CC(O)c2cc3c(cc2O1)OC(C)(C)CC3c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3O3/c1-21(2)11-17(13-6-5-7-14(8-13)23(24,25)26)15-9-16-18(27)12-22(3,4)29-20(16)10-19(15)28-21/h5-10,17-18,27H,11-12H2,1-4H3
InChIKeyHSSZKCCQIOZRSD-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.99
Rot. Bonds1

About 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol

2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol (PubChem CID 12071759) has the molecular formula C23H25F3O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol.

Molecular Properties

Compound Name2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol
PubChem CID12071759
Molecular FormulaC23H25F3O3
Molecular Weight406.44 g/mol
Exact Mass406.18
IUPAC Name2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol
SMILESCC1(C)CC(O)c2cc3c(cc2O1)OC(C)(C)CC3c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3O3/c1-21(2)11-17(13-6-5-7-14(8-13)23(24,25)26)15-9-16-18(27)12-22(3,4)29-20(16)10-19(15)28-21/h5-10,17-18,27H,11-12H2,1-4H3
InChIKeyHSSZKCCQIOZRSD-UHFFFAOYSA-N
XLogP5.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol?
The IUPAC name of 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol (CID 12071759) is 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol.
What is the SMILES notation for 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol?
The canonical SMILES for 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol is CC1(C)CC(O)c2cc3c(cc2O1)OC(C)(C)CC3c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol?
The InChIKey is HSSZKCCQIOZRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O3/c1-21(2)11-17(13-6-5-7-14(8-13)23(24,25)26)15-9-16-18(27)12-22(3,4)29-20(16)10-19(15)28-21/h5-10,17-18,27H,11-12H2,1-4H3.
What are the key properties of 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol?
2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol has a molecular weight of 406.44 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydropyrano[3,2-g]chromen-4-ol is sourced from PubChem (CID 12071759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).