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

C22H28O5 — CID 46881708

IUPAC(2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C22H28O5/c1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(24)18(12-23)27-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyIOUMMDDMHYSAMP-CTWRKMMKSA-N
MW372.46 g/mol
LogP1.66
Rot. Bonds5

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

(2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46881708) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46881708
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C22H28O5/c1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(24)18(12-23)27-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyIOUMMDDMHYSAMP-CTWRKMMKSA-N
XLogP1.66
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46881708) is (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IOUMMDDMHYSAMP-CTWRKMMKSA-N. The full InChI is InChI=1S/C22H28O5/c1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(24)18(12-23)27-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 372.46 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).