1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

C26H44O10 — CID 161147680

IUPAC1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)OC)[C@H]1CCO[C@H](CC)C1.CC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)CCO1
InChIInChI=1S/C14H24O5.C12H20O5/c1-4-11-8-10(6-7-19-11)12(9-13(15)17-3)14(16)18-5-2;1-3-9-6-8(4-5-17-9)10(12(14)15)7-11(13)16-2/h10-12H,4-9H2,1-3H3;8-10H,3-7H2,1-2H3,(H,14,15)/t10-,11+,12+;8-,9+,10+/m00/s1
InChIKeyUOGRVMJAGOXERY-SGEVPLHXSA-N
MW516.63 g/mol
LogP3.39
Rot. Bonds11

About 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (PubChem CID 161147680) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
PubChem CID161147680
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)OC)[C@H]1CCO[C@H](CC)C1.CC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)CCO1
InChIInChI=1S/C14H24O5.C12H20O5/c1-4-11-8-10(6-7-19-11)12(9-13(15)17-3)14(16)18-5-2;1-3-9-6-8(4-5-17-9)10(12(14)15)7-11(13)16-2/h10-12H,4-9H2,1-3H3;8-10H,3-7H2,1-2H3,(H,14,15)/t10-,11+,12+;8-,9+,10+/m00/s1
InChIKeyUOGRVMJAGOXERY-SGEVPLHXSA-N
XLogP3.39
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Acaranoic acid
CID 101967122
(4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid
CID 78350428
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CID 134974665
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CID 162918335
2-[2-[3-[3-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
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2-[4-(Carboxymethyl)-5-methyl-2-oxooxolan-3-yl]-9-methoxy-9-oxononanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (CID 161147680) is 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is CCOC(=O)[C@H](CC(=O)OC)[C@H]1CCO[C@H](CC)C1.CC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)CCO1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is UOGRVMJAGOXERY-SGEVPLHXSA-N. The full InChI is InChI=1S/C14H24O5.C12H20O5/c1-4-11-8-10(6-7-19-11)12(9-13(15)17-3)14(16)18-5-2;1-3-9-6-8(4-5-17-9)10(12(14)15)7-11(13)16-2/h10-12H,4-9H2,1-3H3;8-10H,3-7H2,1-2H3,(H,14,15)/t10-,11+,12+;8-,9+,10+/m00/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 516.63 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 161147680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).