1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate

C30H48O10 — CID 157053040

IUPAC1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@H](CC(=O)OC)[C@@H]1CCO[C@@H](C2CC2)C1.CCOC(=O)[C@H](CC(=O)OC)[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/2C15H24O5/c2*1-3-19-15(17)12(9-14(16)18-2)11-6-7-20-13(8-11)10-4-5-10/h2*10-13H,3-9H2,1-2H3/t11-,12-,13+;11-,12-,13-/m11/s1
InChIKeyAAKWWOALKPRUNC-HAFFHUADSA-N
MW568.70 g/mol
LogP3.87
Rot. Bonds12

About 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate

1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate (PubChem CID 157053040) has the molecular formula C30H48O10 and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
PubChem CID157053040
Molecular FormulaC30H48O10
Molecular Weight568.70 g/mol
Exact Mass568.32
IUPAC Name1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@H](CC(=O)OC)[C@@H]1CCO[C@@H](C2CC2)C1.CCOC(=O)[C@H](CC(=O)OC)[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/2C15H24O5/c2*1-3-19-15(17)12(9-14(16)18-2)11-6-7-20-13(8-11)10-4-5-10/h2*10-13H,3-9H2,1-2H3/t11-,12-,13+;11-,12-,13-/m11/s1
InChIKeyAAKWWOALKPRUNC-HAFFHUADSA-N
XLogP3.87
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
CID 135068965
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate
CID 157053037
(2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;(2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
CID 157073745
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
3-methoxybutanoic acid;(2S)-4-methoxy-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid;(2S)-4-methoxy-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid
CID 157752176
ethyl (2R)-2-[(2R,4R,6R)-2-ethyl-6-methyloxan-4-yl]-4-oxobutanoate;ethyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]-4-oxobutanoate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4S,6R)-2-ethyl-6-methyloxan-4-yl]butanedioate
CID 157977224
(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
CID 158428854
(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
CID 158463991
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
CID 158463992
1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
CID 159159832
(2S)-4-methoxy-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid;(2S)-4-methoxy-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-4-oxobutanoic acid
CID 159447980
[(2S,3S,4S)-2,3-dimethyloxan-4-yl] acetate;4-methoxy-2-[(2S,4R)-2-methyloxan-4-yl]-4-oxobutanoic acid
CID 159941161

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate (CID 157053040) is 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate is CCOC(=O)[C@H](CC(=O)OC)[C@@H]1CCO[C@@H](C2CC2)C1.CCOC(=O)[C@H](CC(=O)OC)[C@@H]1CCO[C@H](C2CC2)C1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate?
The InChIKey is AAKWWOALKPRUNC-HAFFHUADSA-N. The full InChI is InChI=1S/2C15H24O5/c2*1-3-19-15(17)12(9-14(16)18-2)11-6-7-20-13(8-11)10-4-5-10/h2*10-13H,3-9H2,1-2H3/t11-,12-,13+;11-,12-,13-/m11/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate?
1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate has a molecular weight of 568.70 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2R)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]butanedioate is sourced from PubChem (CID 157053040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).