[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate

C32H41F3O8 — CID 145263352

IUPAC[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3C(F)(F)F)=CC2C=C1)C(C)(C)C
InChIInChI=1S/C32H41F3O8/c1-30(2,3)16-26(31(4,5)6)29(39)42-18-20(37)17-41-22-8-7-19-13-24(28(38)43-27(19)15-22)23-10-9-21(40-12-11-36)14-25(23)32(33,34)35/h7-10,13-15,19-20,26-27,36-37H,11-12,16-18H2,1-6H3
InChIKeyTXFCGYPCQQLHQM-UHFFFAOYSA-N
MW610.67 g/mol
LogP5.47
Rot. Bonds11

About [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate

[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 145263352) has the molecular formula C32H41F3O8 and a molecular weight of 610.67 g/mol. Its IUPAC name is [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID145263352
Molecular FormulaC32H41F3O8
Molecular Weight610.67 g/mol
Exact Mass610.28
IUPAC Name[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3C(F)(F)F)=CC2C=C1)C(C)(C)C
InChIInChI=1S/C32H41F3O8/c1-30(2,3)16-26(31(4,5)6)29(39)42-18-20(37)17-41-22-8-7-19-13-24(28(38)43-27(19)15-22)23-10-9-21(40-12-11-36)14-25(23)32(33,34)35/h7-10,13-15,19-20,26-27,36-37H,11-12,16-18H2,1-6H3
InChIKeyTXFCGYPCQQLHQM-UHFFFAOYSA-N
XLogP5.47
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate (CID 145263352) is [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3C(F)(F)F)=CC2C=C1)C(C)(C)C.
What is the InChIKey of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is TXFCGYPCQQLHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3O8/c1-30(2,3)16-26(31(4,5)6)29(39)42-18-20(37)17-41-22-8-7-19-13-24(28(38)43-27(19)15-22)23-10-9-21(40-12-11-36)14-25(23)32(33,34)35/h7-10,13-15,19-20,26-27,36-37H,11-12,16-18H2,1-6H3.
What are the key properties of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate?
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 610.67 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 145263352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).