(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol

C18H25FO10S — CID 70476483

IUPAC(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H]([C@]2(O)[C@H](O)[C@@H](O)[C@H](Sc3ccc(F)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H25FO10S/c19-7-1-3-8(4-2-7)30-17-14(25)15(26)18(27,10(6-21)29-17)16-13(24)12(23)11(22)9(5-20)28-16/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
InChIKeyYYEABHNFDACTLM-LTHBGAKLSA-N
MW452.45 g/mol
LogP-3.07
Rot. Bonds5

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

(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol (PubChem CID 70476483) has the molecular formula C18H25FO10S and a molecular weight of 452.45 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
PubChem CID70476483
Molecular FormulaC18H25FO10S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Name(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H]([C@]2(O)[C@H](O)[C@@H](O)[C@H](Sc3ccc(F)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H25FO10S/c19-7-1-3-8(4-2-7)30-17-14(25)15(26)18(27,10(6-21)29-17)16-13(24)12(23)11(22)9(5-20)28-16/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
InChIKeyYYEABHNFDACTLM-LTHBGAKLSA-N
XLogP-3.07
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.45
LogP ≤ 5-3.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol (CID 70476483) is (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H]([C@]2(O)[C@H](O)[C@@H](O)[C@H](Sc3ccc(F)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The InChIKey is YYEABHNFDACTLM-LTHBGAKLSA-N. The full InChI is InChI=1S/C18H25FO10S/c19-7-1-3-8(4-2-7)30-17-14(25)15(26)18(27,10(6-21)29-17)16-13(24)12(23)11(22)9(5-20)28-16/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol has a molecular weight of 452.45 g/mol, XLogP of -3.07, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70476483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).