(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

C21H28O9 — CID 163186315

IUPAC(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILESCOc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(C[C@H](O)CO)cc2OC)ccc1O
InChIInChI=1S/C21H28O9/c1-27-16-9-13(4-5-15(16)25)20(26)19(11-23)30-21-17(28-2)7-12(6-14(24)10-22)8-18(21)29-3/h4-5,7-9,14,19-20,22-26H,6,10-11H2,1-3H3/t14-,19+,20-/m0/s1
InChIKeyBTLCLDUGJQOENR-KPOBHBOGSA-N
MW424.45 g/mol
LogP0.79
Rot. Bonds11

About (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (PubChem CID 163186315) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
PubChem CID163186315
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILESCOc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(C[C@H](O)CO)cc2OC)ccc1O
InChIInChI=1S/C21H28O9/c1-27-16-9-13(4-5-15(16)25)20(26)19(11-23)30-21-17(28-2)7-12(6-14(24)10-22)8-18(21)29-3/h4-5,7-9,14,19-20,22-26H,6,10-11H2,1-3H3/t14-,19+,20-/m0/s1
InChIKeyBTLCLDUGJQOENR-KPOBHBOGSA-N
XLogP0.79
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(2,3-dihydroxypropyl)-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162997031
3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 75614514
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
(1S,2S)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162905284
2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 102053672
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,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
CID 162964264
(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
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 14524440
(1R,2S)-2-(2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol
CID 14135965
(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 162917938

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
The IUPAC name of (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (CID 163186315) is (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
The canonical SMILES for (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol is COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(C[C@H](O)CO)cc2OC)ccc1O.
What is the InChIKey of (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
The InChIKey is BTLCLDUGJQOENR-KPOBHBOGSA-N. The full InChI is InChI=1S/C21H28O9/c1-27-16-9-13(4-5-15(16)25)20(26)19(11-23)30-21-17(28-2)7-12(6-14(24)10-22)8-18(21)29-3/h4-5,7-9,14,19-20,22-26H,6,10-11H2,1-3H3/t14-,19+,20-/m0/s1.
What are the key properties of (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol has a molecular weight of 424.45 g/mol, XLogP of 0.79, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 163186315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).