(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol

C22H21F3O5S2 — CID 53325316

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ccc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21F3O5S2/c23-22(24,25)15-3-1-11(21-20(29)19(28)18(27)16(9-26)30-21)7-13(15)8-14-2-4-17(32-14)12-5-6-31-10-12/h1-7,10,16,18-21,26-29H,8-9H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyXBVRNDOLXNJDRK-RQXATKFSSA-N
MW486.53 g/mol
LogP3.60
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol (PubChem CID 53325316) has the molecular formula C22H21F3O5S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol
PubChem CID53325316
Molecular FormulaC22H21F3O5S2
Molecular Weight486.53 g/mol
Exact Mass486.08
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ccc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21F3O5S2/c23-22(24,25)15-3-1-11(21-20(29)19(28)18(27)16(9-26)30-21)7-13(15)8-14-2-4-17(32-14)12-5-6-31-10-12/h1-7,10,16,18-21,26-29H,8-9H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyXBVRNDOLXNJDRK-RQXATKFSSA-N
XLogP3.60
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]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-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol (CID 53325316) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ccc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol?
The InChIKey is XBVRNDOLXNJDRK-RQXATKFSSA-N. The full InChI is InChI=1S/C22H21F3O5S2/c23-22(24,25)15-3-1-11(21-20(29)19(28)18(27)16(9-26)30-21)7-13(15)8-14-2-4-17(32-14)12-5-6-31-10-12/h1-7,10,16,18-21,26-29H,8-9H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol has a molecular weight of 486.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(5-thiophen-3-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 53325316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).