(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol

C21H26O5S — CID 11509368

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCSc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O5S/c1-27-16-8-6-13(7-9-16)10-14-4-2-3-5-17(14)26-18-11-15(12-22)19(23)21(25)20(18)24/h2-9,15,18-25H,10-12H2,1H3/t15-,18-,19-,20+,21+/m1/s1
InChIKeyIWLRPHUUXHUFKI-WIGAVFHRSA-N
MW390.50 g/mol
LogP1.84
Rot. Bonds6

About (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (PubChem CID 11509368) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
PubChem CID11509368
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCSc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O5S/c1-27-16-8-6-13(7-9-16)10-14-4-2-3-5-17(14)26-18-11-15(12-22)19(23)21(25)20(18)24/h2-9,15,18-25H,10-12H2,1H3/t15-,18-,19-,20+,21+/m1/s1
InChIKeyIWLRPHUUXHUFKI-WIGAVFHRSA-N
XLogP1.84
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (CID 11509368) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is CSc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The InChIKey is IWLRPHUUXHUFKI-WIGAVFHRSA-N. The full InChI is InChI=1S/C21H26O5S/c1-27-16-8-6-13(7-9-16)10-14-4-2-3-5-17(14)26-18-11-15(12-22)19(23)21(25)20(18)24/h2-9,15,18-25H,10-12H2,1H3/t15-,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol has a molecular weight of 390.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is sourced from PubChem (CID 11509368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).