(2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H21FO5S — CID 56929386

IUPAC(2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(F)cc1
InChIInChI=1S/C18H21FO5S/c1-9-6-14(18-17(23)16(22)15(21)12(8-20)24-18)25-13(9)7-10-2-4-11(19)5-3-10/h2-6,12,15-18,20-23H,7-8H2,1H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyDPAMOFLLEAYFMO-CUWKQTPXSA-N
MW368.43 g/mol
LogP1.30
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56929386) has the molecular formula C18H21FO5S and a molecular weight of 368.43 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56929386
Molecular FormulaC18H21FO5S
Molecular Weight368.43 g/mol
Exact Mass368.11
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(F)cc1
InChIInChI=1S/C18H21FO5S/c1-9-6-14(18-17(23)16(22)15(21)12(8-20)24-18)25-13(9)7-10-2-4-11(19)5-3-10/h2-6,12,15-18,20-23H,7-8H2,1H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyDPAMOFLLEAYFMO-CUWKQTPXSA-N
XLogP1.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56929386) is (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(F)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DPAMOFLLEAYFMO-CUWKQTPXSA-N. The full InChI is InChI=1S/C18H21FO5S/c1-9-6-14(18-17(23)16(22)15(21)12(8-20)24-18)25-13(9)7-10-2-4-11(19)5-3-10/h2-6,12,15-18,20-23H,7-8H2,1H3/t12-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 368.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56929386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).