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

C24H25FO6S — CID 129147869

IUPAC(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCc1ccc(C2(O)OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H25FO6S/c1-13-2-5-16(24(30)23(29)22(28)21(27)19(12-26)31-24)10-15(13)11-18-8-9-20(32-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-30H,11-12H2,1H3/t19?,21-,22+,23-,24?/m1/s1
InChIKeyMKOMVMKJXCXABB-ZYECUOTHSA-N
MW460.52 g/mol
LogP2.07
Rot. Bonds5

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

(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 129147869) has the molecular formula C24H25FO6S and a molecular weight of 460.52 g/mol. Its IUPAC name is (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID129147869
Molecular FormulaC24H25FO6S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCc1ccc(C2(O)OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H25FO6S/c1-13-2-5-16(24(30)23(29)22(28)21(27)19(12-26)31-24)10-15(13)11-18-8-9-20(32-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-30H,11-12H2,1H3/t19?,21-,22+,23-,24?/m1/s1
InChIKeyMKOMVMKJXCXABB-ZYECUOTHSA-N
XLogP2.07
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 163864974
(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 163202573
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 169440854
methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 158248126
5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 78003561
(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
CID 144753931
5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 145103770

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 129147869) is (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is Cc1ccc(C2(O)OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is MKOMVMKJXCXABB-ZYECUOTHSA-N. The full InChI is InChI=1S/C24H25FO6S/c1-13-2-5-16(24(30)23(29)22(28)21(27)19(12-26)31-24)10-15(13)11-18-8-9-20(32-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-30H,11-12H2,1H3/t19?,21-,22+,23-,24?/m1/s1.
What are the key properties of (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 460.52 g/mol, XLogP of 2.07, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 129147869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).