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

C23H25F3O5 — CID 126646756

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc3c(c(Cc4ccc(C(F)(F)F)cc4)c2)CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25F3O5/c24-23(25,26)16-6-4-12(5-7-16)8-14-10-15(9-13-2-1-3-17(13)14)22-21(30)20(29)19(28)18(11-27)31-22/h4-7,9-10,18-22,27-30H,1-3,8,11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyCQYJRBVEVHUBTQ-BDHVOXNPSA-N
MW438.44 g/mol
LogP2.30
Rot. Bonds4

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (PubChem CID 126646756) has the molecular formula C23H25F3O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
PubChem CID126646756
Molecular FormulaC23H25F3O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc3c(c(Cc4ccc(C(F)(F)F)cc4)c2)CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25F3O5/c24-23(25,26)16-6-4-12(5-7-16)8-14-10-15(9-13-2-1-3-17(13)14)22-21(30)20(29)19(28)18(11-27)31-22/h4-7,9-10,18-22,27-30H,1-3,8,11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyCQYJRBVEVHUBTQ-BDHVOXNPSA-N
XLogP2.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (CID 126646756) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc3c(c(Cc4ccc(C(F)(F)F)cc4)c2)CCC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The InChIKey is CQYJRBVEVHUBTQ-BDHVOXNPSA-N. The full InChI is InChI=1S/C23H25F3O5/c24-23(25,26)16-6-4-12(5-7-16)8-14-10-15(9-13-2-1-3-17(13)14)22-21(30)20(29)19(28)18(11-27)31-22/h4-7,9-10,18-22,27-30H,1-3,8,11H2/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol has a molecular weight of 438.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 126646756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).