methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate

C21H26O8 — CID 38349915

IUPACmethyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
SMILESCOC(=O)[C@H]([C@@H](CO)Cc1ccc(O)c(OC)c1)[C@@H](O)c1ccc(O)c(OC)c1
InChIInChI=1S/C21H26O8/c1-27-17-9-12(4-6-15(17)23)8-14(11-22)19(21(26)29-3)20(25)13-5-7-16(24)18(10-13)28-2/h4-7,9-10,14,19-20,22-25H,8,11H2,1-3H3/t14-,19-,20+/m1/s1
InChIKeyGPOMHFLTDKOHNK-XMCHAPAWSA-N
MW406.43 g/mol
LogP1.79
Rot. Bonds9

About methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate

methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate (PubChem CID 38349915) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
PubChem CID38349915
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Namemethyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
SMILESCOC(=O)[C@H]([C@@H](CO)Cc1ccc(O)c(OC)c1)[C@@H](O)c1ccc(O)c(OC)c1
InChIInChI=1S/C21H26O8/c1-27-17-9-12(4-6-15(17)23)8-14(11-22)19(21(26)29-3)20(25)13-5-7-16(24)18(10-13)28-2/h4-7,9-10,14,19-20,22-25H,8,11H2,1-3H3/t14-,19-,20+/m1/s1
InChIKeyGPOMHFLTDKOHNK-XMCHAPAWSA-N
XLogP1.79
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate with MolForge

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Related Compounds

(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol
CID 139195573
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
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25147697
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 57393829
(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
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
The IUPAC name of methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate (CID 38349915) is methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate.
What is the SMILES notation for methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
The canonical SMILES for methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate is COC(=O)[C@H]([C@@H](CO)Cc1ccc(O)c(OC)c1)[C@@H](O)c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
The InChIKey is GPOMHFLTDKOHNK-XMCHAPAWSA-N. The full InChI is InChI=1S/C21H26O8/c1-27-17-9-12(4-6-15(17)23)8-14(11-22)19(21(26)29-3)20(25)13-5-7-16(24)18(10-13)28-2/h4-7,9-10,14,19-20,22-25H,8,11H2,1-3H3/t14-,19-,20+/m1/s1.
What are the key properties of methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate has a molecular weight of 406.43 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate is sourced from PubChem (CID 38349915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).