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

C22H28O5 — CID 11675148

IUPAC(1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H28O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h3-10,17,19-26H,2,11-13H2,1H3/t17-,19-,20-,21+,22+/m1/s1
InChIKeyXVPAOSPCPFGRSC-IWTFSIHTSA-N
MW372.46 g/mol
LogP1.68
Rot. Bonds6

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

(1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11675148) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11675148
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H28O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h3-10,17,19-26H,2,11-13H2,1H3/t17-,19-,20-,21+,22+/m1/s1
InChIKeyXVPAOSPCPFGRSC-IWTFSIHTSA-N
XLogP1.68
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11675148) is (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCc1ccc(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-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is XVPAOSPCPFGRSC-IWTFSIHTSA-N. The full InChI is InChI=1S/C22H28O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h3-10,17,19-26H,2,11-13H2,1H3/t17-,19-,20-,21+,22+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 372.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11675148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).