2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol

C24H27F3O5 — CID 130226052

IUPAC2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESCc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C24H27F3O5/c1-12-16-3-2-4-17(16)14(9-13-5-7-15(8-6-13)24(25,26)27)10-18(12)23-22(31)21(30)20(29)19(11-28)32-23/h5-8,10,19-23,28-31H,2-4,9,11H2,1H3
InChIKeyJEFSBICBOOUTCZ-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.61
Rot. Bonds4

About 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (PubChem CID 130226052) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
PubChem CID130226052
Molecular FormulaC24H27F3O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESCc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C24H27F3O5/c1-12-16-3-2-4-17(16)14(9-13-5-7-15(8-6-13)24(25,26)27)10-18(12)23-22(31)21(30)20(29)19(11-28)32-23/h5-8,10,19-23,28-31H,2-4,9,11H2,1H3
InChIKeyJEFSBICBOOUTCZ-UHFFFAOYSA-N
XLogP2.61
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (CID 130226052) is 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is Cc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(C(F)(F)F)cc2)c2c1CCC2.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The InChIKey is JEFSBICBOOUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-12-16-3-2-4-17(16)14(9-13-5-7-15(8-6-13)24(25,26)27)10-18(12)23-22(31)21(30)20(29)19(11-28)32-23/h5-8,10,19-23,28-31H,2-4,9,11H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol has a molecular weight of 452.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 130226052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).