methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate

C34H36O10 — CID 139158753

IUPACmethyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Oc1ccccc1OC)[C@@H](O)c1ccccc1.COC(=O)[C@H](Oc1ccccc1OC)[C@H](O)c1ccccc1
InChIInChI=1S/2C17H18O5/c2*1-20-13-10-6-7-11-14(13)22-16(17(19)21-2)15(18)12-8-4-3-5-9-12/h2*3-11,15-16,18H,1-2H3/t2*15-,16-/m10/s1
InChIKeyYULQTLAWSOWZNP-GKDAVOHLSA-N
MW604.65 g/mol
LogP4.70
Rot. Bonds12

About methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate

methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate (PubChem CID 139158753) has the molecular formula C34H36O10 and a molecular weight of 604.65 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate
PubChem CID139158753
Molecular FormulaC34H36O10
Molecular Weight604.65 g/mol
Exact Mass604.23
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Oc1ccccc1OC)[C@@H](O)c1ccccc1.COC(=O)[C@H](Oc1ccccc1OC)[C@H](O)c1ccccc1
InChIInChI=1S/2C17H18O5/c2*1-20-13-10-6-7-11-14(13)22-16(17(19)21-2)15(18)12-8-4-3-5-9-12/h2*3-11,15-16,18H,1-2H3/t2*15-,16-/m10/s1
InChIKeyYULQTLAWSOWZNP-GKDAVOHLSA-N
XLogP4.70
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl (2R,3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate
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CID 53242446
2-(2-methoxyphenoxy)propanediamide
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methyl (2S,3R)-2-amino-3-hydroxy-3-(2-methoxyphenyl)propanoate
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methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
(2S)-N-cyclopropyl-2-(2-methoxyphenoxy)-2-phenylacetamide
CID 9414957
methyl (2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]-2-phenylacetate
CID 95313151
3-(2-methoxyphenoxy)pentane-2,4-dione
CID 90444810

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate (CID 139158753) is methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate is COC(=O)[C@@H](Oc1ccccc1OC)[C@@H](O)c1ccccc1.COC(=O)[C@H](Oc1ccccc1OC)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate?
The InChIKey is YULQTLAWSOWZNP-GKDAVOHLSA-N. The full InChI is InChI=1S/2C17H18O5/c2*1-20-13-10-6-7-11-14(13)22-16(17(19)21-2)15(18)12-8-4-3-5-9-12/h2*3-11,15-16,18H,1-2H3/t2*15-,16-/m10/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate?
methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate has a molecular weight of 604.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate is sourced from PubChem (CID 139158753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).