(2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol

C22H28O4 — CID 46881662

IUPAC(2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)ccc2C)cc1
InChIInChI=1S/C22H28O4/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)22-20(25)12-19(24)21(13-23)26-22/h4-9,11,19-25H,3,10,12-13H2,1-2H3/t19-,20+,21+,22-/m0/s1
InChIKeySUZQAXQKUBUFCD-CBPXPLCBSA-N
MW356.46 g/mol
LogP2.69
Rot. Bonds5

About (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 46881662) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID46881662
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)ccc2C)cc1
InChIInChI=1S/C22H28O4/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)22-20(25)12-19(24)21(13-23)26-22/h4-9,11,19-25H,3,10,12-13H2,1-2H3/t19-,20+,21+,22-/m0/s1
InChIKeySUZQAXQKUBUFCD-CBPXPLCBSA-N
XLogP2.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 46881662) is (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)ccc2C)cc1.
What is the InChIKey of (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is SUZQAXQKUBUFCD-CBPXPLCBSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)22-20(25)12-19(24)21(13-23)26-22/h4-9,11,19-25H,3,10,12-13H2,1-2H3/t19-,20+,21+,22-/m0/s1.
What are the key properties of (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 356.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 46881662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).