(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

C16H18O5 — CID 124630432

IUPAC(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
SMILESCOc1ccccc1O[C@@H](CO)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C16H18O5/c1-20-13-4-2-3-5-14(13)21-15(10-17)16(19)11-6-8-12(18)9-7-11/h2-9,15-19H,10H2,1H3/t15-,16+/m0/s1
InChIKeyKQUCJPUVVALEHP-JKSUJKDBSA-N
MW290.31 g/mol
LogP1.87
Rot. Bonds6

About (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol (PubChem CID 124630432) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
PubChem CID124630432
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
SMILESCOc1ccccc1O[C@@H](CO)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C16H18O5/c1-20-13-4-2-3-5-14(13)21-15(10-17)16(19)11-6-8-12(18)9-7-11/h2-9,15-19H,10H2,1H3/t15-,16+/m0/s1
InChIKeyKQUCJPUVVALEHP-JKSUJKDBSA-N
XLogP1.87
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
ethane;2-(2-methoxyphenoxy)-3-methylbutan-1-ol
CID 142544309
3-amino-2-(2-methoxyphenoxy)hexan-1-ol
CID 114357945
2-(2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 13365635
(1R,2S)-2-(2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol
CID 14135965
(1S,2R)-2-[4-[(1S,2R)-2-[4-[(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 10557230
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)propane-1,3-diol
CID 164900088
4-[(1S,2R)-1-hydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenol
CID 744362
4-[1-hydroxy-2-[3-(2-methoxyphenyl)propylamino]propyl]phenol
CID 110185141
4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol
CID 163702923
(1S,2S)-2-[4-[(1S,2R)-1-ethoxy-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 134138216
1-(3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one
CID 102579597

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol?
The IUPAC name of (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol (CID 124630432) is (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol.
What is the SMILES notation for (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol?
The canonical SMILES for (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol is COc1ccccc1O[C@@H](CO)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol?
The InChIKey is KQUCJPUVVALEHP-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H18O5/c1-20-13-4-2-3-5-14(13)21-15(10-17)16(19)11-6-8-12(18)9-7-11/h2-9,15-19H,10H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol?
(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol has a molecular weight of 290.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol is sourced from PubChem (CID 124630432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).