(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol

C21H31FO4S — CID 58600210

IUPAC(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol
SMILESCSC1CCC(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)CC1
InChIInChI=1S/C21H31FO4S/c1-12-3-6-14(21-20(25)19(24)18(23)17(11-22)26-21)10-15(12)9-13-4-7-16(27-2)8-5-13/h3,6,10,13,16-21,23-25H,4-5,7-9,11H2,1-2H3/t13?,16?,17-,18-,19+,20-,21+/m1/s1
InChIKeyJGUTXOBIXMFOKL-DLUPIZGJSA-N
MW398.54 g/mol
LogP2.95
Rot. Bonds5

About (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 58600210) has the molecular formula C21H31FO4S and a molecular weight of 398.54 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID58600210
Molecular FormulaC21H31FO4S
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol
SMILESCSC1CCC(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)CC1
InChIInChI=1S/C21H31FO4S/c1-12-3-6-14(21-20(25)19(24)18(23)17(11-22)26-21)10-15(12)9-13-4-7-16(27-2)8-5-13/h3,6,10,13,16-21,23-25H,4-5,7-9,11H2,1-2H3/t13?,16?,17-,18-,19+,20-,21+/m1/s1
InChIKeyJGUTXOBIXMFOKL-DLUPIZGJSA-N
XLogP2.95
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol (CID 58600210) is (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol is CSC1CCC(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)CC1.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is JGUTXOBIXMFOKL-DLUPIZGJSA-N. The full InChI is InChI=1S/C21H31FO4S/c1-12-3-6-14(21-20(25)19(24)18(23)17(11-22)26-21)10-15(12)9-13-4-7-16(27-2)8-5-13/h3,6,10,13,16-21,23-25H,4-5,7-9,11H2,1-2H3/t13?,16?,17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 398.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58600210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).