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

C32H52O10 — CID 161081471

IUPAC1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)[C@@H]1C[C@@H](C)O[C@H](C2CC2)C1.CCOC(=O)[C@@H](CC(=O)OC)[C@@H]1C[C@H](C)O[C@@H](C2CC2)C1
InChIInChI=1S/2C16H26O5/c2*1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11/h2*10-14H,4-9H2,1-3H3/t10-,12+,13-,14+;10-,12-,13+,14+/m01/s1
InChIKeyUFYWETABKVJRGN-UTNAKYPSSA-N
MW596.76 g/mol
LogP4.64
Rot. Bonds12

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

1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate (PubChem CID 161081471) has the molecular formula C32H52O10 and a molecular weight of 596.76 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
PubChem CID161081471
Molecular FormulaC32H52O10
Molecular Weight596.76 g/mol
Exact Mass596.36
IUPAC Name1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)[C@@H]1C[C@@H](C)O[C@H](C2CC2)C1.CCOC(=O)[C@@H](CC(=O)OC)[C@@H]1C[C@H](C)O[C@@H](C2CC2)C1
InChIInChI=1S/2C16H26O5/c2*1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11/h2*10-14H,4-9H2,1-3H3/t10-,12+,13-,14+;10-,12-,13+,14+/m01/s1
InChIKeyUFYWETABKVJRGN-UTNAKYPSSA-N
XLogP4.64
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.76
LogP ≤ 54.64
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 (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
CID 160838379

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate (CID 161081471) is 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate is CCOC(=O)[C@@H](CC(=O)OC)[C@@H]1C[C@@H](C)O[C@H](C2CC2)C1.CCOC(=O)[C@@H](CC(=O)OC)[C@@H]1C[C@H](C)O[C@@H](C2CC2)C1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
The InChIKey is UFYWETABKVJRGN-UTNAKYPSSA-N. The full InChI is InChI=1S/2C16H26O5/c2*1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11/h2*10-14H,4-9H2,1-3H3/t10-,12+,13-,14+;10-,12-,13+,14+/m01/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate has a molecular weight of 596.76 g/mol, XLogP of 4.64, 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 (2S)-2-[(2S,4R,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;1-O-ethyl 4-O-methyl (2S)-2-[(2R,4R,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate is sourced from PubChem (CID 161081471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).