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

C26H31F3O5 — CID 130226571

IUPAC2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(CC(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C26H31F3O5/c1-2-17-19-5-3-4-18(19)16(10-14-6-8-15(9-7-14)12-26(27,28)29)11-20(17)25-24(33)23(32)22(31)21(13-30)34-25/h6-9,11,21-25,30-33H,2-5,10,12-13H2,1H3
InChIKeyBLYZIWCGSHKDNW-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.95
Rot. Bonds6

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

2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 130226571) has the molecular formula C26H31F3O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID130226571
Molecular FormulaC26H31F3O5
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(CC(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C26H31F3O5/c1-2-17-19-5-3-4-18(19)16(10-14-6-8-15(9-7-14)12-26(27,28)29)11-20(17)25-24(33)23(32)22(31)21(13-30)34-25/h6-9,11,21-25,30-33H,2-5,10,12-13H2,1H3
InChIKeyBLYZIWCGSHKDNW-UHFFFAOYSA-N
XLogP2.95
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 71076842
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(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556391

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 130226571) is 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(CC(F)(F)F)cc2)c2c1CCC2.
What is the InChIKey of 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BLYZIWCGSHKDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O5/c1-2-17-19-5-3-4-18(19)16(10-14-6-8-15(9-7-14)12-26(27,28)29)11-20(17)25-24(33)23(32)22(31)21(13-30)34-25/h6-9,11,21-25,30-33H,2-5,10,12-13H2,1H3.
What are the key properties of 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 480.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 130226571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).