(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol

C22H30O9 — CID 162917938

IUPAC(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
SMILESCOc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1O
InChIInChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20+/m1/s1
InChIKeyMFTGHHCPUVBWFW-UXHICEINSA-N
MW438.47 g/mol
LogP1.82
Rot. Bonds12

About (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol

(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol (PubChem CID 162917938) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
PubChem CID162917938
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
SMILESCOc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1O
InChIInChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20+/m1/s1
InChIKeyMFTGHHCPUVBWFW-UXHICEINSA-N
XLogP1.82
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 46834546
2-(2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 13365635
(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162944317
2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 11652150
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,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
CID 162905725
1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 87688160
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
CID 162964264
(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 163186315
2-[4-(2,3-dihydroxypropyl)-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162997031
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?
The IUPAC name of (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol (CID 162917938) is (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol.
What is the SMILES notation for (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?
The canonical SMILES for (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol is COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1O.
What is the InChIKey of (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?
The InChIKey is MFTGHHCPUVBWFW-UXHICEINSA-N. The full InChI is InChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?
(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol has a molecular weight of 438.47 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol is sourced from PubChem (CID 162917938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).