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

C23H30O6 — CID 122524640

IUPAC(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(C)cc2C)cc1
InChIInChI=1S/C23H30O6/c1-4-28-17-7-5-15(6-8-17)10-16-11-18(14(3)9-13(16)2)23-22(27)21(26)20(25)19(12-24)29-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19?,20-,21+,22?,23+/m1/s1
InChIKeyXECZSPKZULNIJW-LLELIRKLSA-N
MW402.49 g/mol
LogP1.81
Rot. Bonds6

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

(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 122524640) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID122524640
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(C)cc2C)cc1
InChIInChI=1S/C23H30O6/c1-4-28-17-7-5-15(6-8-17)10-16-11-18(14(3)9-13(16)2)23-22(27)21(26)20(25)19(12-24)29-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19?,20-,21+,22?,23+/m1/s1
InChIKeyXECZSPKZULNIJW-LLELIRKLSA-N
XLogP1.81
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-8-methyl-3,4-dihydro-2H-chromen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135377175
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110650
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076982
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123498421
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002372
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410045
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3,3-dimethyl-2H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163918938
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410122
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 122524640) is (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(C)cc2C)cc1.
What is the InChIKey of (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XECZSPKZULNIJW-LLELIRKLSA-N. The full InChI is InChI=1S/C23H30O6/c1-4-28-17-7-5-15(6-8-17)10-16-11-18(14(3)9-13(16)2)23-22(27)21(26)20(25)19(12-24)29-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19?,20-,21+,22?,23+/m1/s1.
What are the key properties of (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 122524640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).