tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate

C30H38O10 — CID 10602909

IUPACtetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C30H38O10/c1-7-37-27(31)25(28(32)38-8-2)23(19-11-15-21(35-5)16-12-19)24(20-13-17-22(36-6)18-14-20)26(29(33)39-9-3)30(34)40-10-4/h11-18,23-26H,7-10H2,1-6H3/t23-,24-/m0/s1
InChIKeyREQBDYVKMWPWNC-ZEQRLZLVSA-N
MW558.62 g/mol
LogP4.06
Rot. Bonds15

About tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate

tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate (PubChem CID 10602909) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
PubChem CID10602909
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Nametetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C30H38O10/c1-7-37-27(31)25(28(32)38-8-2)23(19-11-15-21(35-5)16-12-19)24(20-13-17-22(36-6)18-14-20)26(29(33)39-9-3)30(34)40-10-4/h11-18,23-26H,7-10H2,1-6H3/t23-,24-/m0/s1
InChIKeyREQBDYVKMWPWNC-ZEQRLZLVSA-N
XLogP4.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate
CID 162719111
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
ethyl (2R)-3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
CID 76958549

Frequently Asked Questions

What is the IUPAC name of tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate (CID 10602909) is tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate is CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate?
The InChIKey is REQBDYVKMWPWNC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H38O10/c1-7-37-27(31)25(28(32)38-8-2)23(19-11-15-21(35-5)16-12-19)24(20-13-17-22(36-6)18-14-20)26(29(33)39-9-3)30(34)40-10-4/h11-18,23-26H,7-10H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate?
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate has a molecular weight of 558.62 g/mol, XLogP of 4.06, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 10602909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).