(2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C21H21FO6 — CID 86600682

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESC#Cc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2F)cc1
InChIInChI=1S/C21H21FO6/c1-2-12-3-5-13(6-4-12)9-14-10-15(7-8-16(14)22)21(27)20(26)19(25)18(24)17(11-23)28-21/h1,3-8,10,17-20,23-27H,9,11H2/t17-,18-,19+,20-,21-/m1/s1
InChIKeyKBFKNUPRTJGGGF-YMQHIKHWSA-N
MW388.39 g/mol
LogP0.02
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 86600682) has the molecular formula C21H21FO6 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID86600682
Molecular FormulaC21H21FO6
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESC#Cc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2F)cc1
InChIInChI=1S/C21H21FO6/c1-2-12-3-5-13(6-4-12)9-14-10-15(7-8-16(14)22)21(27)20(26)19(25)18(24)17(11-23)28-21/h1,3-8,10,17-20,23-27H,9,11H2/t17-,18-,19+,20-,21-/m1/s1
InChIKeyKBFKNUPRTJGGGF-YMQHIKHWSA-N
XLogP0.02
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 45488087
(3S,3'R,4'S,5'S,6'R)-5-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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CID 57556409
CID 57556409
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556416
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556433

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 86600682) is (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is C#Cc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2F)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is KBFKNUPRTJGGGF-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H21FO6/c1-2-12-3-5-13(6-4-12)9-14-10-15(7-8-16(14)22)21(27)20(26)19(25)18(24)17(11-23)28-21/h1,3-8,10,17-20,23-27H,9,11H2/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 388.39 g/mol, XLogP of 0.02, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 86600682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).