(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol

C22H28O8 — CID 46834546

IUPAC(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
SMILESC=CCc1cc(OC)c(O[C@@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3/t19-,20+/m0/s1
InChIKeyMLHGSNPMCPSCLY-VQTJNVASSA-N
MW420.46 g/mol
LogP2.63
Rot. Bonds11

About (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol

(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol (PubChem CID 46834546) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
PubChem CID46834546
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
SMILESC=CCc1cc(OC)c(O[C@@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3/t19-,20+/m0/s1
InChIKeyMLHGSNPMCPSCLY-VQTJNVASSA-N
XLogP2.63
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 162917938
2-(2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 13365635
3-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-5-methoxyphenol
CID 163184142
(1R,2S)-2-(2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol
CID 14135965
2-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162818332
(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
(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
CID 162905725
2-(2-amino-3-hydroxypropyl)-6-methoxy-4-prop-2-enylphenol;hydrochloride
CID 170893167
(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
1-(difluoromethoxy)-2,3-dimethoxy-5-prop-2-enylbenzene
CID 118254959
[(1R,2R)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
CID 38347535

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol?
The IUPAC name of (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol (CID 46834546) is (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol is C=CCc1cc(OC)c(O[C@@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)c(OC)c1.
What is the InChIKey of (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol?
The InChIKey is MLHGSNPMCPSCLY-VQTJNVASSA-N. The full InChI is InChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3/t19-,20+/m0/s1.
What are the key properties of (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol?
(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol has a molecular weight of 420.46 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 46834546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).