(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H33FO5S — CID 163202610

IUPAC(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC(c1ccc(-c2ccc(F)cc2)s1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1C
InChIInChI=1S/C28H33FO5S/c1-3-4-5-20(24-13-12-23(35-24)17-8-10-19(29)11-9-17)21-14-18(7-6-16(21)2)28-27(33)26(32)25(31)22(15-30)34-28/h6-14,20,22,25-28,30-33H,3-5,15H2,1-2H3/t20?,22-,25-,26+,27-,28+/m1/s1
InChIKeyUOKQKMBNICYTNN-VVHUWMOXSA-N
MW500.63 g/mol
LogP4.70
Rot. Bonds8

About (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163202610) has the molecular formula C28H33FO5S and a molecular weight of 500.63 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163202610
Molecular FormulaC28H33FO5S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC(c1ccc(-c2ccc(F)cc2)s1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1C
InChIInChI=1S/C28H33FO5S/c1-3-4-5-20(24-13-12-23(35-24)17-8-10-19(29)11-9-17)21-14-18(7-6-16(21)2)28-27(33)26(32)25(31)22(15-30)34-28/h6-14,20,22,25-28,30-33H,3-5,15H2,1-2H3/t20?,22-,25-,26+,27-,28+/m1/s1
InChIKeyUOKQKMBNICYTNN-VVHUWMOXSA-N
XLogP4.70
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(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
(2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163935148
(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66624951
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145103780
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 118554113
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 154630281
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201648

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163202610) is (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCC(c1ccc(-c2ccc(F)cc2)s1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1C.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UOKQKMBNICYTNN-VVHUWMOXSA-N. The full InChI is InChI=1S/C28H33FO5S/c1-3-4-5-20(24-13-12-23(35-24)17-8-10-19(29)11-9-17)21-14-18(7-6-16(21)2)28-27(33)26(32)25(31)22(15-30)34-28/h6-14,20,22,25-28,30-33H,3-5,15H2,1-2H3/t20?,22-,25-,26+,27-,28+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 500.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163202610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).