(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H30F2O5 — CID 71078416

IUPAC(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C(F)F)CCC3)cc1
InChIInChI=1S/C25H30F2O5/c1-2-13-6-8-14(9-7-13)10-15-11-18(16-4-3-5-17(16)20(15)25(26)27)24-23(31)22(30)21(29)19(12-28)32-24/h6-9,11,19,21-25,28-31H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyPAKAFMZJDDOXDD-ZXGKGEBGSA-N
MW448.51 g/mol
LogP2.78
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078416) has the molecular formula C25H30F2O5 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078416
Molecular FormulaC25H30F2O5
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C(F)F)CCC3)cc1
InChIInChI=1S/C25H30F2O5/c1-2-13-6-8-14(9-7-13)10-15-11-18(16-4-3-5-17(16)20(15)25(26)27)24-23(31)22(30)21(29)19(12-28)32-24/h6-9,11,19,21-25,28-31H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyPAKAFMZJDDOXDD-ZXGKGEBGSA-N
XLogP2.78
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078416) is (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C(F)F)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PAKAFMZJDDOXDD-ZXGKGEBGSA-N. The full InChI is InChI=1S/C25H30F2O5/c1-2-13-6-8-14(9-7-13)10-15-11-18(16-4-3-5-17(16)20(15)25(26)27)24-23(31)22(30)21(29)19(12-28)32-24/h6-9,11,19,21-25,28-31H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).