1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

C28H48O10 — CID 157369867

IUPAC1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)OC)[C@@H]1C[C@@H](CC)O[C@H](C)C1.CC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)C[C@@H](C)O1
InChIInChI=1S/C15H26O5.C13H22O5/c1-5-12-8-11(7-10(3)20-12)13(9-14(16)18-4)15(17)19-6-2;1-4-10-6-9(5-8(2)18-10)11(13(15)16)7-12(14)17-3/h10-13H,5-9H2,1-4H3;8-11H,4-7H2,1-3H3,(H,15,16)/t10-,11+,12-,13-;8-,9+,10-,11-/m11/s1
InChIKeyBJQAFAUDARCXAJ-VCUAEHOCSA-N
MW544.68 g/mol
LogP4.17
Rot. Bonds11

About 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (PubChem CID 157369867) has the molecular formula C28H48O10 and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
PubChem CID157369867
Molecular FormulaC28H48O10
Molecular Weight544.68 g/mol
Exact Mass544.32
IUPAC Name1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)OC)[C@@H]1C[C@@H](CC)O[C@H](C)C1.CC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)C[C@@H](C)O1
InChIInChI=1S/C15H26O5.C13H22O5/c1-5-12-8-11(7-10(3)20-12)13(9-14(16)18-4)15(17)19-6-2;1-4-10-6-9(5-8(2)18-10)11(13(15)16)7-12(14)17-3/h10-13H,5-9H2,1-4H3;8-11H,4-7H2,1-3H3,(H,15,16)/t10-,11+,12-,13-;8-,9+,10-,11-/m11/s1
InChIKeyBJQAFAUDARCXAJ-VCUAEHOCSA-N
XLogP4.17
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.17
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,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (CID 157369867) is 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is CCOC(=O)[C@H](CC(=O)OC)[C@@H]1C[C@@H](CC)O[C@H](C)C1.CC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)C[C@@H](C)O1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is BJQAFAUDARCXAJ-VCUAEHOCSA-N. The full InChI is InChI=1S/C15H26O5.C13H22O5/c1-5-12-8-11(7-10(3)20-12)13(9-14(16)18-4)15(17)19-6-2;1-4-10-6-9(5-8(2)18-10)11(13(15)16)7-12(14)17-3/h10-13H,5-9H2,1-4H3;8-11H,4-7H2,1-3H3,(H,15,16)/t10-,11+,12-,13-;8-,9+,10-,11-/m11/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 544.68 g/mol, XLogP of 4.17, 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,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate;(2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 157369867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).