(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol

C20H21F3O6 — CID 146296578

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21F3O6/c1-8-4-9(10-5-12(21)15(23)13(22)6-10)2-3-11(8)16(25)20-19(28)18(27)17(26)14(7-24)29-20/h2-6,14,16-20,24-28H,7H2,1H3/t14-,16?,17-,18+,19+,20-/m1/s1
InChIKeyBADJNWXRFSOAJF-IWTJSAASSA-N
MW414.38 g/mol
LogP0.96
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol (PubChem CID 146296578) has the molecular formula C20H21F3O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol
PubChem CID146296578
Molecular FormulaC20H21F3O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21F3O6/c1-8-4-9(10-5-12(21)15(23)13(22)6-10)2-3-11(8)16(25)20-19(28)18(27)17(26)14(7-24)29-20/h2-6,14,16-20,24-28H,7H2,1H3/t14-,16?,17-,18+,19+,20-/m1/s1
InChIKeyBADJNWXRFSOAJF-IWTJSAASSA-N
XLogP0.96
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol (CID 146296578) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol is Cc1cc(-c2cc(F)c(F)c(F)c2)ccc1C(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol?
The InChIKey is BADJNWXRFSOAJF-IWTJSAASSA-N. The full InChI is InChI=1S/C20H21F3O6/c1-8-4-9(10-5-12(21)15(23)13(22)6-10)2-3-11(8)16(25)20-19(28)18(27)17(26)14(7-24)29-20/h2-6,14,16-20,24-28H,7H2,1H3/t14-,16?,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol has a molecular weight of 414.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[hydroxy-[2-methyl-4-(3,4,5-trifluorophenyl)phenyl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 146296578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).