dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate

C29H30O7 — CID 53388240

IUPACdimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate
SMILESCOC(=O)[C@@](O)(/C=C/c1cccc(C)c1)[C@](OCc1ccccc1)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C29H30O7/c1-21-9-8-12-22(19-21)17-18-28(32,26(30)34-3)29(27(31)35-4,24-13-15-25(33-2)16-14-24)36-20-23-10-6-5-7-11-23/h5-19,32H,20H2,1-4H3/b18-17+/t28-,29+/m0/s1
InChIKeyHPTZJNWADZEQLV-IAIGDRPBSA-N
MW490.55 g/mol
LogP4.21
Rot. Bonds10

About dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate

dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate (PubChem CID 53388240) has the molecular formula C29H30O7 and a molecular weight of 490.55 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate
PubChem CID53388240
Molecular FormulaC29H30O7
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Namedimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate
SMILESCOC(=O)[C@@](O)(/C=C/c1cccc(C)c1)[C@](OCc1ccccc1)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C29H30O7/c1-21-9-8-12-22(19-21)17-18-28(32,26(30)34-3)29(27(31)35-4,24-13-15-25(33-2)16-14-24)36-20-23-10-6-5-7-11-23/h5-19,32H,20H2,1-4H3/b18-17+/t28-,29+/m0/s1
InChIKeyHPTZJNWADZEQLV-IAIGDRPBSA-N
XLogP4.21
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methoxy]-2-hydroxy-3-phenylbutanedioate
CID 53387937
dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391882
dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391880
1-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine;oxalic acid
CID 17367818
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
N-[(3-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932966
4-methoxy-N-[(3-methylphenyl)methylideneamino]benzamide
CID 913508
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883145
diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
CID 11451869
2-hydroxy-N-[2-(3-methylphenyl)ethenyl]-2,2-diphenylacetamide
CID 23741618

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate (CID 53388240) is dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate is COC(=O)[C@@](O)(/C=C/c1cccc(C)c1)[C@](OCc1ccccc1)(C(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate?
The InChIKey is HPTZJNWADZEQLV-IAIGDRPBSA-N. The full InChI is InChI=1S/C29H30O7/c1-21-9-8-12-22(19-21)17-18-28(32,26(30)34-3)29(27(31)35-4,24-13-15-25(33-2)16-14-24)36-20-23-10-6-5-7-11-23/h5-19,32H,20H2,1-4H3/b18-17+/t28-,29+/m0/s1.
What are the key properties of dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate?
dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate has a molecular weight of 490.55 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-3-phenylmethoxybutanedioate is sourced from PubChem (CID 53388240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).