(2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol

C22H28O5 — CID 73346536

IUPAC(2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[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)21-19(25)20(26)22(27-21)18(24)12-23/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyMLHQBFISQGOVKQ-CSEOROSGSA-N
MW372.46 g/mol
LogP1.66
Rot. Bonds6

About (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol

(2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol (PubChem CID 73346536) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol
PubChem CID73346536
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[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)21-19(25)20(26)22(27-21)18(24)12-23/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyMLHQBFISQGOVKQ-CSEOROSGSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol (CID 73346536) is (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol is CCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol?
The InChIKey is MLHQBFISQGOVKQ-CSEOROSGSA-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)21-19(25)20(26)22(27-21)18(24)12-23/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol?
(2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol has a molecular weight of 372.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol is sourced from PubChem (CID 73346536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).