(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol

C23H25F3O10 — CID 76683524

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25F3O10/c24-23(25,26)12-7-10(2-5-13-17(29)21(33)19(31)15(8-27)35-13)1-3-11(12)4-6-14-18(30)22(34)20(32)16(9-28)36-14/h1,3,7,13-22,27-34H,8-9H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyCEEMBZFFTDWBEG-HWQNPIRBSA-N
MW518.44 g/mol
LogP-2.91
Rot. Bonds2

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol (PubChem CID 76683524) has the molecular formula C23H25F3O10 and a molecular weight of 518.44 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
PubChem CID76683524
Molecular FormulaC23H25F3O10
Molecular Weight518.44 g/mol
Exact Mass518.14
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25F3O10/c24-23(25,26)12-7-10(2-5-13-17(29)21(33)19(31)15(8-27)35-13)1-3-11(12)4-6-14-18(30)22(34)20(32)16(9-28)36-14/h1,3,7,13-22,27-34H,8-9H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyCEEMBZFFTDWBEG-HWQNPIRBSA-N
XLogP-2.91
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 5-2.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol (CID 76683524) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](C#Cc2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?
The InChIKey is CEEMBZFFTDWBEG-HWQNPIRBSA-N. The full InChI is InChI=1S/C23H25F3O10/c24-23(25,26)12-7-10(2-5-13-17(29)21(33)19(31)15(8-27)35-13)1-3-11(12)4-6-14-18(30)22(34)20(32)16(9-28)36-14/h1,3,7,13-22,27-34H,8-9H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol has a molecular weight of 518.44 g/mol, XLogP of -2.91, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 76683524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).