methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate

C21H24O8 — CID 73076228

IUPACmethyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H24O8/c1-26-17-11-14(6-7-15(17)23)21(25)19(12-22)29-16-8-4-13(10-18(16)27-2)5-9-20(24)28-3/h4-11,19,21-23,25H,12H2,1-3H3
InChIKeyXWOOQJJWTAZMFU-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.07
Rot. Bonds9

About methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate

methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 73076228) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
PubChem CID73076228
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Namemethyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H24O8/c1-26-17-11-14(6-7-15(17)23)21(25)19(12-22)29-16-8-4-13(10-18(16)27-2)5-9-20(24)28-3/h4-11,19,21-23,25H,12H2,1-3H3
InChIKeyXWOOQJJWTAZMFU-UHFFFAOYSA-N
XLogP2.07
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
CID 163996299
(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
3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 78381120
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate
CID 10347944
(2R,3R,4S,5S,6R)-2-[(Z)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101352927
(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
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate (CID 73076228) is methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1.
What is the InChIKey of methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is XWOOQJJWTAZMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-26-17-11-14(6-7-15(17)23)21(25)19(12-22)29-16-8-4-13(10-18(16)27-2)5-9-20(24)28-3/h4-11,19,21-23,25H,12H2,1-3H3.
What are the key properties of methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 404.42 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 73076228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).